diff --git a/.github/workflows/docker-publish-and-test.yml b/.github/workflows/docker-publish-and-test.yml index 6076568..cbdbfdb 100644 --- a/.github/workflows/docker-publish-and-test.yml +++ b/.github/workflows/docker-publish-and-test.yml @@ -238,14 +238,8 @@ jobs: - name: Test minimal image run: | - bash test/run_tests.sh ${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}:test pm_fast_tests - bash test/run_tests.sh ${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}:test sm_fast_tests - bash test/run_vcs.sh ${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}:test pm_fast_vcs - bash test/run_vcs.sh ${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}:test sm_fast_vcs - bash test/run_tests.sh ${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}:test sp_sm_test - - # bash test/run_tests.sh ${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}:test equilibriumcrystalstructure - + bash test/run_all.sh ${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}:test all + # Re-run the previous buildx action, except this time push the image if needed. Because of caching, this # does not rebuild the image. # diff --git a/README.md b/README.md index aacc290..1aa23ac 100644 --- a/README.md +++ b/README.md @@ -81,6 +81,8 @@ Alternatively, if you want the full image, do this: docker pull ghcr.io/openkim/developer-platform docker run -it --name kim_dev ghcr.io/openkim/developer-platform bash ``` +*NOTE:* If you wish to install and use JupyterLab to work in your container (see section regarding IDEs at the bottom of the page), you must expose a port by e.g. adding the argument `-p 8888:8888` to your `docker run` command. + The container will automatically stop when you close the original bash session that was opened by doing `docker run` above; this can be verified by doing `docker ps`, which will reveal no running containers. This will *not* cause @@ -161,6 +163,38 @@ resource allocation on a container-by-container basis can be found at https://docs.docker.com/config/containers/resource_constraints/. In linux, resource control must be done on a container-by-container basis. +## IDEs (VSCode and Jupyter Lab) + +To work inside the container using VSCode, you can use the "Dev Containers" +extension which should be installed by default. Select "Remote Explorer" in +the left sidebar, then choose "Dev Containers" in the drop down menu. Your +container should be under "Other Containers", and you can attach VSCode to it +using one of the icons on the right. See image below with relevant UI elements: + +![VSCode screenshot](doc_img/vscode.png) + +Once you have attached VSCode to your container once, it will appear under +"Dev Containers" rather than "Other Containers". + +To use Jupyter Lab to access the container, you must have issued your `docker run` command +with the option to expose a port (e.g. `-p 8888:8888`). Then, you can install Jupyter Lab using +``` +sudo pip install jupyterlab +``` +It is a large installation, so we do not include it as not all users will need it. Then you can use JupyterLab by running + +``` +jupyter lab --ip 0.0.0.0 +``` +inside the container, or from your host terminal by running +``` +docker exec kim_dev jupyter lab --ip 0.0.0.0 +``` +where `kim_dev` should be replaced if you named your container something different. +You should now be able to access the Jupyter Lab IDE inside your container by +pointing your browser at one of the displayed URLs (typically the one starting with `http://127.0.0.1:8888/lab?token=`). + + ## References [1] "The OpenKIM Processing Pipeline: A Cloud-Based Automatic Materials diff --git a/doc_img/vscode.png b/doc_img/vscode.png new file mode 100644 index 0000000..86694c7 Binary files /dev/null and b/doc_img/vscode.png differ diff --git a/docker/config/Dockerfile b/docker/config/Dockerfile index 43aad81..e8fce34 100644 --- a/docker/config/Dockerfile +++ b/docker/config/Dockerfile @@ -136,5 +136,12 @@ RUN chmod 4755 /usr/bin/sudo RUN chown -R openkim:openkim /home/openkim/ RUN chown -R openkim:openkim /pipeline/ + +# TODO: Maybe a better way to do this? I want kim-property to be editable +RUN pip3 uninstall -y kim-property + USER openkim + +RUN pip3 --no-cache-dir install kim-property==2.6.3 + WORKDIR /home/openkim/ diff --git a/docker/config/excerpts/query_local/helper_functions.py b/docker/config/excerpts/query_local/helper_functions.py index e72d119..7281744 100644 --- a/docker/config/excerpts/query_local/helper_functions.py +++ b/docker/config/excerpts/query_local/helper_functions.py @@ -542,8 +542,8 @@ def item_is_latest(kimcode): version than the one given. """ # Discard human-readable prefix, if any - name, leader, num, ver = parse_kim_code(kimcode) - short_id = ("_").join((leader, num, ver)) + _, leader, num, ver = parse_kim_code(kimcode) + shortcode = ("_").join((leader, num)) leader = leader.lower() if leader in ["te", "vc"]: @@ -558,9 +558,9 @@ def item_is_latest(kimcode): # Don't need to turn on 'history' since we're interested in the latest query = { "database": "data", - "query": {"meta." + item_type + ".short-id": short_id}, - "project": ["meta." + item_type + ".version"], - "sort": [["meta." + item_type + ".version", -1]], + "query": {"meta." + item_type + ".shortcode": shortcode}, + "project": ["meta." + item_type + ".kimid-version"], + "sort": [["meta." + item_type + ".kimid-version", -1]], "limit": 1, } diff --git a/docker/config/excerpts/template.py b/docker/config/excerpts/template.py index 3f7f38a..67e0e16 100644 --- a/docker/config/excerpts/template.py +++ b/docker/config/excerpts/template.py @@ -129,6 +129,9 @@ def intercept_query(query, subject_name, local, infofile): # If we're querying from pipeline.stdin.tpl for a stale Model, add history and sort accordingly if add_history: + print ("WARNING: Querying for stale models will currently return ALL results for that model.\n" + "If your pipeline.stdin.tpl query does not include a 'limit':1 option,\n" + "you may get duplicate and/or 'double stale' (stale model and stale test) results.\n") query["history"] = True orig_sort = query.get("sort", None) if orig_sort: diff --git a/docker/config/excerpts/util.py b/docker/config/excerpts/util.py index 81ae652..42577eb 100644 --- a/docker/config/excerpts/util.py +++ b/docker/config/excerpts/util.py @@ -184,7 +184,6 @@ def item_is_latest(kimcode): # Discard human-readable prefix, if any _, leader, num, ver = kimcodes.parse_kim_code(kimcode) short_id = ("_").join((leader, num, ver)) - leader = leader.lower() # Query remote database query = { @@ -200,12 +199,10 @@ def item_is_latest(kimcode): # onto a single key, a scalar is returned) if isinstance(query_result, list): if query_result: - latest_ver = query_result[0] + return query_result[0] else: # Couldn't find any results, so we must have the latest version of the item # as far as the local database is concerned return True else: - latest_ver = query_result - - return ver == latest_ver + return query_result diff --git a/docker/git/Dockerfile b/docker/git/Dockerfile index d71bb4e..630a47d 100644 --- a/docker/git/Dockerfile +++ b/docker/git/Dockerfile @@ -20,14 +20,14 @@ RUN git clone -q https://github.com/openkim/kim-python-utils -b master ${PACKAGE && git checkout e4e21b202264373a9f33dfc47b6e05c0af625950 RUN git clone -q https://github.com/openkim/crystal-genome-util -b main ${PACKAGE_DIR}/crystal-genome-util \ && cd ${PACKAGE_DIR}/crystal-genome-util \ - && git checkout 92e0b4c54ed4ca4e7ef1630499df2c8651bc2333 -RUN git clone -q https://github.com/openkim/kim-property.git -b spoof-version ${PACKAGE_DIR}/kim-property \ - && cd ${PACKAGE_DIR}/kim-property \ - && git checkout 61f230c616c9636ea649ad67c26fd6a0a2115e0c + && git checkout e18a2d62fc3e391acbf9c98a28efaebca914b007 RUN git clone -q https://github.com/lammps/lammps -b stable_2Aug2023_update1 ${PACKAGE_DIR}/lammps RUN git clone -q https://gitlab.com/openkim/ase -b user-species ${PACKAGE_DIR}/ase \ && cd ${PACKAGE_DIR}/ase \ - && git checkout e00c8da0f84fb3a726c411f7ef2792241434c9a3 + && git checkout abe2d6c6e265f7ba6e79cc9b437ef1940731eccc RUN git clone -q https://gitlab.com/micronano_public/MDpp -b release ${PACKAGE_DIR}/MD++ \ && cd ${PACKAGE_DIR}/MD++ \ && git checkout f7d64a7720a4bc1602371a128c8db7779fcf8dcb +RUN git clone -q https://github.com/openkim/kim-tools -b main ${PACKAGE_DIR}/kim-tools \ + && cd ${PACKAGE_DIR}/kim-tools \ + && git checkout 003b84fdab9f955c607816fbbe3827c3ae3a4bc7 diff --git a/docker/install/Dockerfile b/docker/install/Dockerfile index 9e7f988..5fdf803 100644 --- a/docker/install/Dockerfile +++ b/docker/install/Dockerfile @@ -38,7 +38,8 @@ RUN ${PIP} install packaging==20.9 RUN ${PIP} install markupsafe==2.0.1 RUN ${PIP} install Jinja2==2.11.3 RUN ${PIP} install edn_format==0.7.5 -RUN ${PIP} install kim-edn==1.3.1 +RUN ${PIP} install kim-edn==1.4.1 +RUN ${PIP} install kim-property==2.6.3 RUN ${PIP} install kim-query==3.0.0 RUN ${PIP} install simplejson==3.17.2 RUN ${PIP} install numpy==1.19.5 @@ -88,18 +89,8 @@ RUN cd ${PACKAGE_DIR} \ ######################################### ## numdifftools ######################################### -# Note that installing from the github repo rather than PyPI requires that git -# be installed because it uses pbr (https://docs.openstack.org/pbr/latest/). If -# we really want, we can build an sdist when we clone the numdifftools repo via -# `python setup.py sdist && pip install dist/*`, but I'm forgoing this for now -ARG DEBIAN_FRONTEND=noninteractive -RUN apt-get update -qq \ - && apt-get install --no-install-recommends -qqy git \ - && cd ${PACKAGE_DIR}/numdifftools \ - && ${PIP} install . \ - && apt-get purge -y git \ - && apt-get clean \ - && rm -fr /var/lib/apt/lists/* +RUN cd ${PACKAGE_DIR}/numdifftools \ + && ${PIP} install . ######################################### ## kimpy @@ -134,6 +125,7 @@ RUN cd ${PACKAGE_DIR}/lammps/ \ -D PKG_SMTBQ=yes \ -D PKG_EXTRA-PAIR=yes \ -D PKG_CORESHELL=yes \ + -D PKG_EXTRA-FIX=yes \ ../cmake \ && make -j2 \ && make install \ @@ -159,17 +151,17 @@ RUN cd ${PACKAGE_DIR}/ase/ \ ######################################### RUN cd ${PACKAGE_DIR}/kim-python-utils \ && ${PIP} install . - + ######################################### -## kim-property (temporary spoof-version branch) +## crystal-genome-util ######################################### -RUN cd ${PACKAGE_DIR}/kim-property \ +RUN cd ${PACKAGE_DIR}/crystal-genome-util \ && ${PIP} install . ######################################### -## crystal-genome-util +## kim-tools ######################################### -RUN cd ${PACKAGE_DIR}/crystal-genome-util \ +RUN cd ${PACKAGE_DIR}/kim-tools \ && ${PIP} install . ######################################### diff --git a/docker/sys/Dockerfile b/docker/sys/Dockerfile index a0660e3..45f95f1 100644 --- a/docker/sys/Dockerfile +++ b/docker/sys/Dockerfile @@ -39,5 +39,6 @@ RUN apt-get update -qq \ valgrind \ tree \ libfreetype6-dev \ + git \ && apt-get clean \ && rm -fr /var/lib/apt/lists/* diff --git a/test/run_vcs.sh b/test/run_all.sh similarity index 59% rename from test/run_vcs.sh rename to test/run_all.sh index e224931..3c84b40 100644 --- a/test/run_vcs.sh +++ b/test/run_all.sh @@ -1,2 +1,2 @@ -DOCKER_COMMAND="cd /home/openkim/test_scripts_and_data && bash set_up_and_run_$2.sh && bash compare_vcs.sh $2" -docker run --rm --mount type=bind,src=$PWD/test/test_scripts_and_data,target=/home/openkim/test_scripts_and_data --env LD_LIBRARY_PATH=:/usr/local/lib $1 /bin/bash -c "$DOCKER_COMMAND" +DOCKER_COMMAND="cd /home/openkim/test_scripts_and_data && bash set_up_and_run_$2.sh && python compare_dbs.py $2 && bash compare_vcs.sh $2" +docker run --rm --mount type=bind,src=$PWD/test/test_scripts_and_data,target=/home/openkim/test_scripts_and_data --env LD_LIBRARY_PATH=:/usr/local/lib $1 /bin/bash -c "$DOCKER_COMMAND" \ No newline at end of file diff --git a/test/run_tests.sh b/test/run_tests.sh index e4f40bc..d7b35ea 100644 --- a/test/run_tests.sh +++ b/test/run_tests.sh @@ -1,3 +1,2 @@ DOCKER_COMMAND="cd /home/openkim/test_scripts_and_data && bash set_up_and_run_$2.sh && python compare_dbs.py $2" -docker run --rm --mount type=bind,src=$PWD/test/test_scripts_and_data,target=/home/openkim/test_scripts_and_data --env LD_LIBRARY_PATH=:/usr/local/lib $1 /bin/bash -c "$DOCKER_COMMAND" - +docker run --rm --mount type=bind,src=$PWD/test/test_scripts_and_data,target=/home/openkim/test_scripts_and_data --env LD_LIBRARY_PATH=:/usr/local/lib $1 /bin/bash -c "$DOCKER_COMMAND" \ No newline at end of file diff --git a/test/test_scripts_and_data/all.grades b/test/test_scripts_and_data/all.grades new file mode 100644 index 0000000..3f4cb0b --- /dev/null +++ b/test/test_scripts_and_data/all.grades @@ -0,0 +1,13 @@ +P +P +P +P +P +P +P +P +N/A +P +P +P +P diff --git a/test/test_scripts_and_data/all.json b/test/test_scripts_and_data/all.json new file mode 100644 index 0000000..e30b9d6 --- /dev/null +++ b/test/test_scripts_and_data/all.json @@ -0,0 +1,150736 @@ +[ + { + "_id": { + "$oid": "660100f3a37711c2e3d4ae92" + }, + "property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt", + "instance-id": { + "$numberInt": "1" + }, + "short-name": { + "source-value": [ + "fcc" + ] + }, + "species": { + "source-value": [ + "Cu", + "Cu", + "Cu", + "Cu" + ] + }, + "a": { + "source-value": { + "$numberDouble": "3.6200000196695328" + }, + "source-unit": "angstrom", + "si-unit": "m", + "si-value": { + "$numberDouble": "3.620000019669533e-10" + } + }, + "basis-atom-coordinates": { + "source-value": [ + [ + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + } + ], + [ + { + "$numberDouble": "0.5" + }, + { + "$numberDouble": "0.5" + }, + { + "$numberDouble": "0.0" + } + ], + [ + { + "$numberDouble": "0.5" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.5" + } + ], + [ + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.5" + }, + { + "$numberDouble": "0.5" + } + ] + ] + }, + "space-group": { + "source-value": "Fm-3m" + }, + "temperature": { + "source-value": { + "$numberInt": "0" + }, + "source-unit": "K", + "si-unit": "K", + "si-value": { + "$numberDouble": "0.0" + } + }, + "cauchy-stress": { + "source-value": [ + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + } + ], + "source-unit": "GPa", + "si-unit": "kg / m s^2", + "si-value": [ + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + } + ] + }, + "meta": { + "uuid": "TE_387272513402_007-and-MO_262519520678_002-1711341797-tr", + "path": "tr/TE_387272513402_007-and-MO_262519520678_002-1711341797-tr", + "type": "tr", + "_id": "TE_387272513402_007-and-MO_262519520678_002-1711341797-tr", + "runner": { + "extended-id": "LatticeConstantCubicEnergy_fcc_Cu__TE_387272513402_007", + "short-id": "TE_387272513402_007", + "kimid-prefix": "LatticeConstantCubicEnergy_fcc_Cu", + "kimid-typecode": "te", + "kimid-number": "387272513402", + "kimid-version": "007", + "kimid-version-as-integer": { + "$numberInt": "7" + }, + "name": "LatticeConstantCubicEnergy_fcc_Cu", + "type": "te", + "kimnum": "387272513402", + "version": { + "$numberInt": "7" + }, + "shortcode": "TE_387272513402", + "kimcode": "LatticeConstantCubicEnergy_fcc_Cu__TE_387272513402_007", + "path": "te/LatticeConstantCubicEnergy_fcc_Cu__TE_387272513402_007", + "approved": true, + "_id": "LatticeConstantCubicEnergy_fcc_Cu__TE_387272513402_007", + "makeable": true, + "runner": true, + "driver": { + "extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007", + "short-id": "TD_475411767977_007", + "kimid-prefix": "LatticeConstantCubicEnergy", + "kimid-typecode": "td", + "kimid-number": "475411767977", + "kimid-version": "007", + "kimid-version-as-integer": { + "$numberInt": "7" + }, + "name": "LatticeConstantCubicEnergy", + "type": "td", + "kimnum": "475411767977", + "version": { + "$numberInt": "7" + }, + "shortcode": "TD_475411767977", + "kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007", + "path": "td/LatticeConstantCubicEnergy__TD_475411767977_007", + "approved": true, + "_id": "LatticeConstantCubicEnergy__TD_475411767977_007", + "makeable": true, + "driver": true, + "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "description": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.", + "developer": [ + "4d62befd-21c4-42b8-a472-86132e6591f3", + "c429164b-1b03-4ce3-a3a8-2568dd2bc449" + ], + "doi": "10.25950/2765e3bf", + "domain": "openkim.org", + "executables": [ + "runner", + "test_template/runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "properties": [ + "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal", + "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" + ], + "publication-year": "2019", + "simulator-name": "ase", + "title": "Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007", + "created_on": "2024-03-25 04:35:34.000205" + }, + "dependencies": [], + "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "description": "Equilibrium lattice constant and cohesive energy of fcc Cu at zero temperature and pressure.", + "disclaimer": "This Test was computer-generated", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "matching-models": [ + "standard-models" + ], + "publication-year": "2019", + "species": [ + "Cu" + ], + "test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007", + "title": "Equilibrium zero-temperature lattice constant for fcc Cu v007", + "created_on": "2024-03-25 04:35:36.600387" + }, + "subject": { + "extended-id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "short-id": "MO_262519520678_002", + "kimid-prefix": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "mo", + "kimid-number": "262519520678", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "mo", + "kimnum": "262519520678", + "version": { + "$numberInt": "2" + }, + "shortcode": "MO_262519520678", + "kimcode": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "path": "mo/MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "approved": true, + "_id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "makeable": true, + "subject": true, + "driver": { + "extended-id": "MEAM_LAMMPS__MD_249792265679_002", + "short-id": "MD_249792265679_002", + "kimid-prefix": "MEAM_LAMMPS", + "kimid-typecode": "md", + "kimid-number": "249792265679", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS", + "type": "md", + "kimnum": "249792265679", + "version": { + "$numberInt": "2" + }, + "shortcode": "MD_249792265679", + "kimcode": "MEAM_LAMMPS__MD_249792265679_002", + "path": "md/MEAM_LAMMPS__MD_249792265679_002", + "approved": true, + "_id": "MEAM_LAMMPS__MD_249792265679_002", + "makeable": true, + "driver": true, + "content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. 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In latex form, the fit equations are given by:\n\nE_{FCC} (\u000bec{n}) = p_1 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c\n\nE_{BCC} (\u000bec{n}) = p_1 (6 \\left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.\n\nIn Python, these two fits take the following form:\n\ndef BrokenBondFCC(params, index):\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]\n\ndef BrokenBondBCC(params, x, y, z):\n\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]", + "developer": [ + "8f8225b4-8b9c-439d-879d-45ee35db5757" + ], + "doi": "10.25950/6c43a4e6", + "domain": "openkim.org", + "executables": [ + "runner", + "test_template/runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "properties": [ + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal" + ], + "publication-year": "2019", + "simulator-name": "ase", + "title": "High-symmetry surface energies in cubic lattices and broken bond model v004", + "created_on": "2024-03-25 04:36:42.948599" + }, + "dependencies": [ + "TE_387272513402" + ], + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Computes the formation energy of several high-symmetry surfaces in fcc Cu and uses them to fit a broken-bond model", + "disclaimer": "Computer-generated", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "matching-models": [ + "standard-models" + ], + "publication-year": "2019", + "species": [ + "Cu" + ], + "test-driver": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "title": "Broken-bond fit of high-symmetry surface energies in fcc Cu v004", + "created_on": "2024-03-25 04:36:44.298609" + }, + "subject": { + "extended-id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "short-id": "MO_262519520678_002", + "kimid-prefix": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "mo", + "kimid-number": "262519520678", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "mo", + "kimnum": "262519520678", + "version": { + "$numberInt": "2" + }, + "shortcode": "MO_262519520678", + "kimcode": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "path": "mo/MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "approved": true, + "_id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "makeable": true, + "subject": true, + "driver": { + "extended-id": "MEAM_LAMMPS__MD_249792265679_002", + "short-id": "MD_249792265679_002", + "kimid-prefix": "MEAM_LAMMPS", + "kimid-typecode": "md", + "kimid-number": "249792265679", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS", + "type": "md", + "kimnum": "249792265679", + "version": { + "$numberInt": "2" + }, + "shortcode": "MD_249792265679", + "kimcode": "MEAM_LAMMPS__MD_249792265679_002", + "path": "md/MEAM_LAMMPS__MD_249792265679_002", + "approved": true, + "_id": "MEAM_LAMMPS__MD_249792265679_002", + "makeable": true, + "driver": true, + "content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)", + "developer": [ + "553f9aa4-98a2-477b-852f-a65cd9e1ace3", + "05936d64-2312-402a-9873-5b6799e9f6db", + "6ee0e203-4072-42b5-97a0-cf937edf5de8", + "d5c826b2-1048-431c-bab6-0347f1c80c45", + "98b95738-bd12-4464-9ed8-862e8be644e9", + "f15f5ddf-8896-4f23-a4de-d96898caab64", + "c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e", + "57339548-c8c4-4b8b-a24b-6cecf2787096", + "8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2", + "d08eaec4-2289-4e6a-9fc7-c28d98c4156f", + "cce68d90-29c8-48fa-a6fd-f806fa6d0f76", + "a00983fc-9660-4769-82b0-5b90133a74be" + ], + "doi": "10.25950/ee5eba52", + "domain": "openkim.org", + "executables": [], + "implementer": [ + "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "a8c5e51f-f163-4842-b527-9ac69c3d33e2", + "0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4", + "27a42ac6-f00e-42a8-a1d3-54851ab2d08d", + "d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b", + "44969c60-361d-4f11-87b8-6a5e35597d34", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "e632a391-ea42-4bf6-8737-e71c296a067a" + ], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "publication-year": "2023", + "simulator-potential-compatibility": [ + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/spline" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/sw/spline" + } + ], + "source-citations": [ + { + "author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.", + "doi": "10.1103/PhysRevB.40.6085", + "journal": "Phys. Rev. B", + "pages": "6085--6100", + "recordkey": "MD_249792265679_002a", + "recordtype": "article", + "title": "Semiempirical modified embedded-atom potentials for silicon and germanium", + "volume": "40", + "year": "1989" + }, + { + "author": "Baskes, M.I.", + "doi": "10.1103/PhysRevB.46.2727", + "journal": "Phys. Rev. B", + "pages": "2727--2742", + "recordkey": "MD_249792265679_002b", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded-atom potentials for cubic materials and impurities", + "volume": "46", + "year": "1992" + }, + { + "author": "Lee, B.J. and Baskes, M.I.", + "doi": "10.1103/PhysRevB.62.8564", + "journal": "Phys. Rev. B", + "pages": "8564--8567", + "recordkey": "MD_249792265679_002c", + "recordtype": "article", + "title": "Second nearest-neighbor modified embedded-atom-method potential", + "volume": "62", + "year": "2000" + }, + { + "author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.", + "doi": "10.1088/0965-0393/8/6/305", + "journal": "Model. Simul. Mat. Sci. Eng", + "pages": "825--841", + "recordkey": "MD_249792265679_002d", + "recordtype": "article", + "title": "Highly optimized empirical potential model of silicon", + "volume": "8", + "year": "2000" + } + ], + "title": "The modified embedded atom method (MEAM) potential v002", + "created_on": "2024-03-25 04:33:32.122202" + }, + "content-origin": "LAMMPS package 22-Sep-2017", + "content-other-locations": "https://openkim.org/id/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for a better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid the formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.", + "developer": [ + "d347a059-e9f7-4d79-984f-35a0cef59e70", + "1d6f38b4-22a9-4ec9-b00d-a164faddb5d1", + "f4be9acd-d607-496c-852a-789b0f31a02e", + "6f3ea8df-d324-4d28-b691-30ab97b958ee", + "fc94aa47-3bf9-4fef-9173-f436a3a30fba", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "01651569-b149-47a9-955b-0d8bd346069f", + "05936d64-2312-402a-9873-5b6799e9f6db" + ], + "doi": "10.25950/8d75422b", + "domain": "openkim.org", + "executables": [], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "model-driver": "MEAM_LAMMPS__MD_249792265679_002", + "potential-type": "meam", + "publication-year": "2023", + "source-citations": [ + { + "author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. J. and Moitra, A. and Baskes, M. 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In latex form, the fit equations are given by:\n\nE_{FCC} (\u000bec{n}) = p_1 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c\n\nE_{BCC} (\u000bec{n}) = p_1 (6 \\left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.\n\nIn Python, these two fits take the following form:\n\ndef BrokenBondFCC(params, index):\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]\n\ndef BrokenBondBCC(params, x, y, z):\n\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]", + "developer": [ + "8f8225b4-8b9c-439d-879d-45ee35db5757" + ], + "doi": "10.25950/6c43a4e6", + "domain": "openkim.org", + "executables": [ + "runner", + "test_template/runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "properties": [ + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal" + ], + "publication-year": "2019", + "simulator-name": "ase", + "title": "High-symmetry surface energies in cubic lattices and broken bond model v004", + "created_on": "2024-03-25 04:36:42.948599" + }, + "dependencies": [ + "TE_387272513402" + ], + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Computes the formation energy of several high-symmetry surfaces in fcc Cu and uses them to fit a broken-bond model", + "disclaimer": "Computer-generated", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "matching-models": [ + "standard-models" + ], + "publication-year": "2019", + "species": [ + "Cu" + ], + "test-driver": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "title": "Broken-bond fit of high-symmetry surface energies in fcc Cu v004", + "created_on": "2024-03-25 04:36:44.298609" + }, + "subject": { + "extended-id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "short-id": "MO_262519520678_002", + "kimid-prefix": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "mo", + "kimid-number": "262519520678", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "mo", + "kimnum": "262519520678", + "version": { + "$numberInt": "2" + }, + "shortcode": "MO_262519520678", + "kimcode": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "path": "mo/MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "approved": true, + "_id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "makeable": true, + "subject": true, + "driver": { + "extended-id": "MEAM_LAMMPS__MD_249792265679_002", + "short-id": "MD_249792265679_002", + "kimid-prefix": "MEAM_LAMMPS", + "kimid-typecode": "md", + "kimid-number": "249792265679", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS", + "type": "md", + "kimnum": "249792265679", + "version": { + "$numberInt": "2" + }, + "shortcode": "MD_249792265679", + "kimcode": "MEAM_LAMMPS__MD_249792265679_002", + "path": "md/MEAM_LAMMPS__MD_249792265679_002", + "approved": true, + "_id": "MEAM_LAMMPS__MD_249792265679_002", + "makeable": true, + "driver": true, + "content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)", + "developer": [ + "553f9aa4-98a2-477b-852f-a65cd9e1ace3", + "05936d64-2312-402a-9873-5b6799e9f6db", + "6ee0e203-4072-42b5-97a0-cf937edf5de8", + "d5c826b2-1048-431c-bab6-0347f1c80c45", + "98b95738-bd12-4464-9ed8-862e8be644e9", + "f15f5ddf-8896-4f23-a4de-d96898caab64", + "c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e", + "57339548-c8c4-4b8b-a24b-6cecf2787096", + "8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2", + "d08eaec4-2289-4e6a-9fc7-c28d98c4156f", + "cce68d90-29c8-48fa-a6fd-f806fa6d0f76", + "a00983fc-9660-4769-82b0-5b90133a74be" + ], + "doi": "10.25950/ee5eba52", + "domain": "openkim.org", + "executables": [], + "implementer": [ + "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "a8c5e51f-f163-4842-b527-9ac69c3d33e2", + "0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4", + "27a42ac6-f00e-42a8-a1d3-54851ab2d08d", + "d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b", + "44969c60-361d-4f11-87b8-6a5e35597d34", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "e632a391-ea42-4bf6-8737-e71c296a067a" + ], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "publication-year": "2023", + "simulator-potential-compatibility": [ + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/spline" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/sw/spline" + } + ], + "source-citations": [ + { + "author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.", + "doi": "10.1103/PhysRevB.40.6085", + "journal": "Phys. Rev. B", + "pages": "6085--6100", + "recordkey": "MD_249792265679_002a", + "recordtype": "article", + "title": "Semiempirical modified embedded-atom potentials for silicon and germanium", + "volume": "40", + "year": "1989" + }, + { + "author": "Baskes, M.I.", + "doi": "10.1103/PhysRevB.46.2727", + "journal": "Phys. Rev. B", + "pages": "2727--2742", + "recordkey": "MD_249792265679_002b", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded-atom potentials for cubic materials and impurities", + "volume": "46", + "year": "1992" + }, + { + "author": "Lee, B.J. and Baskes, M.I.", + "doi": "10.1103/PhysRevB.62.8564", + "journal": "Phys. Rev. B", + "pages": "8564--8567", + "recordkey": "MD_249792265679_002c", + "recordtype": "article", + "title": "Second nearest-neighbor modified embedded-atom-method potential", + "volume": "62", + "year": "2000" + }, + { + "author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.", + "doi": "10.1088/0965-0393/8/6/305", + "journal": "Model. Simul. Mat. Sci. Eng", + "pages": "825--841", + "recordkey": "MD_249792265679_002d", + "recordtype": "article", + "title": "Highly optimized empirical potential model of silicon", + "volume": "8", + "year": "2000" + } + ], + "title": "The modified embedded atom method (MEAM) potential v002", + "created_on": "2024-03-25 04:33:32.122202" + }, + "content-origin": "LAMMPS package 22-Sep-2017", + "content-other-locations": "https://openkim.org/id/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for a better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid the formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.", + "developer": [ + "d347a059-e9f7-4d79-984f-35a0cef59e70", + "1d6f38b4-22a9-4ec9-b00d-a164faddb5d1", + "f4be9acd-d607-496c-852a-789b0f31a02e", + "6f3ea8df-d324-4d28-b691-30ab97b958ee", + "fc94aa47-3bf9-4fef-9173-f436a3a30fba", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "01651569-b149-47a9-955b-0d8bd346069f", + "05936d64-2312-402a-9873-5b6799e9f6db" + ], + "doi": "10.25950/8d75422b", + "domain": "openkim.org", + "executables": [], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "model-driver": "MEAM_LAMMPS__MD_249792265679_002", + "potential-type": "meam", + "publication-year": "2023", + "source-citations": [ + { + "author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. J. and Moitra, A. and Baskes, M. I.", + "doi": "10.1103/PhysRevB.85.245102", + "journal": "Phys. Rev. B", + "month": "Jun", + "note": "", + "number": "", + "pages": "245102", + "recordkey": "MO_262519520678_002a", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys", + "volume": "85", + "year": "2012" + } + ], + "species": [ + "Al", + "Si", + "Mg", + "Cu", + "Fe" + ], + "title": "MEAM potential for Al-Si-Mg-Cu-Fe alloys developed by Jelinek et al. (2012) v002", + "created_on": "2024-03-25 04:33:34.592153" + }, + "test": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "model": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "domain": "openkim.org", + "test-result-id": "TE_689904280697_004-and-MO_262519520678_002-1711342261-tr", + "created_on": "2024-03-25 04:53:03.136976" + }, + "created_on": "2024-03-25 04:53:03.136976", + "inserted_on": "2024-03-25 04:53:04.061623", + "latest": true + }, + { + "_id": { + "$oid": "66010330e6cd456bd11016d8" + }, + "property-id": "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt", + "instance-id": { + "$numberInt": "3" + }, + "short-name": { + "source-value": [ + "fcc" + ] + }, + "species": { + "source-value": [ + "Cu" + ] + }, + "a": { + "source-value": { + "$numberDouble": "3.6200000196695328" + }, + "source-unit": "angstrom", + "si-unit": "m", + "si-value": { + "$numberDouble": "3.620000019669533e-10" + } + 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"$numberInt": "4" + }, + "shortcode": "TD_955413365818", + "kimcode": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "path": "td/SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "approved": true, + "_id": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "makeable": true, + "driver": true, + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Calculates the surface energy of several high symmetry surfaces and produces a broken-bond model fit. In latex form, the fit equations are given by:\n\nE_{FCC} (\u000bec{n}) = p_1 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c\n\nE_{BCC} (\u000bec{n}) = p_1 (6 \\left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.\n\nIn Python, these two fits take the following form:\n\ndef BrokenBondFCC(params, index):\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]\n\ndef BrokenBondBCC(params, x, y, z):\n\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]", + "developer": [ + "8f8225b4-8b9c-439d-879d-45ee35db5757" + ], + "doi": "10.25950/6c43a4e6", + "domain": "openkim.org", + "executables": [ + "runner", + "test_template/runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "properties": [ + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal" + ], + "publication-year": "2019", + "simulator-name": "ase", + "title": "High-symmetry surface energies in cubic lattices and broken bond model v004", + "created_on": "2024-03-25 04:36:42.948599" + }, + "dependencies": [ + "TE_387272513402" + ], + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Computes the formation energy of several high-symmetry surfaces in fcc Cu and uses them to fit a broken-bond model", + "disclaimer": "Computer-generated", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "matching-models": [ + "standard-models" + ], + "publication-year": "2019", + "species": [ + "Cu" + ], + "test-driver": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "title": "Broken-bond fit of high-symmetry surface energies in fcc Cu v004", + "created_on": "2024-03-25 04:36:44.298609" + }, + "subject": { + "extended-id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "short-id": "MO_262519520678_002", + "kimid-prefix": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "mo", + "kimid-number": "262519520678", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "mo", + "kimnum": "262519520678", + "version": { + "$numberInt": "2" + }, + "shortcode": "MO_262519520678", + "kimcode": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "path": "mo/MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "approved": true, + "_id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "makeable": true, + "subject": true, + "driver": { + "extended-id": "MEAM_LAMMPS__MD_249792265679_002", + "short-id": "MD_249792265679_002", + "kimid-prefix": "MEAM_LAMMPS", + "kimid-typecode": "md", + "kimid-number": "249792265679", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS", + "type": "md", + "kimnum": "249792265679", + "version": { + "$numberInt": "2" + }, + "shortcode": "MD_249792265679", + "kimcode": "MEAM_LAMMPS__MD_249792265679_002", + "path": "md/MEAM_LAMMPS__MD_249792265679_002", + "approved": true, + "_id": "MEAM_LAMMPS__MD_249792265679_002", + "makeable": true, + "driver": true, + "content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)", + "developer": [ + "553f9aa4-98a2-477b-852f-a65cd9e1ace3", + "05936d64-2312-402a-9873-5b6799e9f6db", + "6ee0e203-4072-42b5-97a0-cf937edf5de8", + "d5c826b2-1048-431c-bab6-0347f1c80c45", + "98b95738-bd12-4464-9ed8-862e8be644e9", + "f15f5ddf-8896-4f23-a4de-d96898caab64", + "c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e", + "57339548-c8c4-4b8b-a24b-6cecf2787096", + "8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2", + "d08eaec4-2289-4e6a-9fc7-c28d98c4156f", + "cce68d90-29c8-48fa-a6fd-f806fa6d0f76", + "a00983fc-9660-4769-82b0-5b90133a74be" + ], + "doi": "10.25950/ee5eba52", + "domain": "openkim.org", + "executables": [], + "implementer": [ + "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "a8c5e51f-f163-4842-b527-9ac69c3d33e2", + "0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4", + "27a42ac6-f00e-42a8-a1d3-54851ab2d08d", + "d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b", + "44969c60-361d-4f11-87b8-6a5e35597d34", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "e632a391-ea42-4bf6-8737-e71c296a067a" + ], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "publication-year": "2023", + "simulator-potential-compatibility": [ + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/spline" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/sw/spline" + } + ], + "source-citations": [ + { + "author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.", + "doi": "10.1103/PhysRevB.40.6085", + "journal": "Phys. Rev. B", + "pages": "6085--6100", + "recordkey": "MD_249792265679_002a", + "recordtype": "article", + "title": "Semiempirical modified embedded-atom potentials for silicon and germanium", + "volume": "40", + "year": "1989" + }, + { + "author": "Baskes, M.I.", + "doi": "10.1103/PhysRevB.46.2727", + "journal": "Phys. Rev. B", + "pages": "2727--2742", + "recordkey": "MD_249792265679_002b", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded-atom potentials for cubic materials and impurities", + "volume": "46", + "year": "1992" + }, + { + "author": "Lee, B.J. and Baskes, M.I.", + "doi": "10.1103/PhysRevB.62.8564", + "journal": "Phys. Rev. B", + "pages": "8564--8567", + "recordkey": "MD_249792265679_002c", + "recordtype": "article", + "title": "Second nearest-neighbor modified embedded-atom-method potential", + "volume": "62", + "year": "2000" + }, + { + "author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.", + "doi": "10.1088/0965-0393/8/6/305", + "journal": "Model. Simul. Mat. Sci. Eng", + "pages": "825--841", + "recordkey": "MD_249792265679_002d", + "recordtype": "article", + "title": "Highly optimized empirical potential model of silicon", + "volume": "8", + "year": "2000" + } + ], + "title": "The modified embedded atom method (MEAM) potential v002", + "created_on": "2024-03-25 04:33:32.122202" + }, + "content-origin": "LAMMPS package 22-Sep-2017", + "content-other-locations": "https://openkim.org/id/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for a better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid the formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.", + "developer": [ + "d347a059-e9f7-4d79-984f-35a0cef59e70", + "1d6f38b4-22a9-4ec9-b00d-a164faddb5d1", + "f4be9acd-d607-496c-852a-789b0f31a02e", + "6f3ea8df-d324-4d28-b691-30ab97b958ee", + "fc94aa47-3bf9-4fef-9173-f436a3a30fba", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "01651569-b149-47a9-955b-0d8bd346069f", + "05936d64-2312-402a-9873-5b6799e9f6db" + ], + "doi": "10.25950/8d75422b", + "domain": "openkim.org", + "executables": [], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "model-driver": "MEAM_LAMMPS__MD_249792265679_002", + "potential-type": "meam", + "publication-year": "2023", + "source-citations": [ + { + "author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. J. and Moitra, A. and Baskes, M. I.", + "doi": "10.1103/PhysRevB.85.245102", + "journal": "Phys. Rev. B", + "month": "Jun", + "note": "", + "number": "", + "pages": "245102", + "recordkey": "MO_262519520678_002a", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys", + "volume": "85", + "year": "2012" + } + ], + "species": [ + "Al", + "Si", + "Mg", + "Cu", + "Fe" + ], + "title": "MEAM potential for Al-Si-Mg-Cu-Fe alloys developed by Jelinek et al. 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In latex form, the fit equations are given by:\n\nE_{FCC} (\u000bec{n}) = p_1 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c\n\nE_{BCC} (\u000bec{n}) = p_1 (6 \\left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.\n\nIn Python, these two fits take the following form:\n\ndef BrokenBondFCC(params, index):\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]\n\ndef BrokenBondBCC(params, x, y, z):\n\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]", + "developer": [ + "8f8225b4-8b9c-439d-879d-45ee35db5757" + ], + "doi": "10.25950/6c43a4e6", + "domain": "openkim.org", + "executables": [ + "runner", + "test_template/runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "properties": [ + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal" + ], + "publication-year": "2019", + "simulator-name": "ase", + "title": "High-symmetry surface energies in cubic lattices and broken bond model v004", + "created_on": "2024-03-25 04:36:42.948599" + }, + "dependencies": [ + "TE_387272513402" + ], + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Computes the formation energy of several high-symmetry surfaces in fcc Cu and uses them to fit a broken-bond model", + "disclaimer": "Computer-generated", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "matching-models": [ + "standard-models" + ], + "publication-year": "2019", + "species": [ + "Cu" + ], + "test-driver": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "title": "Broken-bond fit of high-symmetry surface energies in fcc Cu v004", + "created_on": "2024-03-25 04:36:44.298609" + }, + "subject": { + "extended-id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "short-id": "MO_262519520678_002", + "kimid-prefix": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "mo", + "kimid-number": "262519520678", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "mo", + "kimnum": "262519520678", + "version": { + "$numberInt": "2" + }, + "shortcode": "MO_262519520678", + "kimcode": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "path": "mo/MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "approved": true, + "_id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "makeable": true, + "subject": true, + "driver": { + "extended-id": "MEAM_LAMMPS__MD_249792265679_002", + "short-id": "MD_249792265679_002", + "kimid-prefix": "MEAM_LAMMPS", + "kimid-typecode": "md", + "kimid-number": "249792265679", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS", + "type": "md", + "kimnum": "249792265679", + "version": { + "$numberInt": "2" + }, + "shortcode": "MD_249792265679", + "kimcode": "MEAM_LAMMPS__MD_249792265679_002", + "path": "md/MEAM_LAMMPS__MD_249792265679_002", + "approved": true, + "_id": "MEAM_LAMMPS__MD_249792265679_002", + "makeable": true, + "driver": true, + "content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)", + "developer": [ + "553f9aa4-98a2-477b-852f-a65cd9e1ace3", + "05936d64-2312-402a-9873-5b6799e9f6db", + "6ee0e203-4072-42b5-97a0-cf937edf5de8", + "d5c826b2-1048-431c-bab6-0347f1c80c45", + "98b95738-bd12-4464-9ed8-862e8be644e9", + "f15f5ddf-8896-4f23-a4de-d96898caab64", + "c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e", + "57339548-c8c4-4b8b-a24b-6cecf2787096", + "8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2", + "d08eaec4-2289-4e6a-9fc7-c28d98c4156f", + "cce68d90-29c8-48fa-a6fd-f806fa6d0f76", + "a00983fc-9660-4769-82b0-5b90133a74be" + ], + "doi": "10.25950/ee5eba52", + "domain": "openkim.org", + "executables": [], + "implementer": [ + "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "a8c5e51f-f163-4842-b527-9ac69c3d33e2", + "0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4", + "27a42ac6-f00e-42a8-a1d3-54851ab2d08d", + "d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b", + "44969c60-361d-4f11-87b8-6a5e35597d34", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "e632a391-ea42-4bf6-8737-e71c296a067a" + ], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "publication-year": "2023", + "simulator-potential-compatibility": [ + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/spline" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/sw/spline" + } + ], + "source-citations": [ + { + "author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.", + "doi": "10.1103/PhysRevB.40.6085", + "journal": "Phys. Rev. B", + "pages": "6085--6100", + "recordkey": "MD_249792265679_002a", + "recordtype": "article", + "title": "Semiempirical modified embedded-atom potentials for silicon and germanium", + "volume": "40", + "year": "1989" + }, + { + "author": "Baskes, M.I.", + "doi": "10.1103/PhysRevB.46.2727", + "journal": "Phys. Rev. B", + "pages": "2727--2742", + "recordkey": "MD_249792265679_002b", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded-atom potentials for cubic materials and impurities", + "volume": "46", + "year": "1992" + }, + { + "author": "Lee, B.J. and Baskes, M.I.", + "doi": "10.1103/PhysRevB.62.8564", + "journal": "Phys. Rev. B", + "pages": "8564--8567", + "recordkey": "MD_249792265679_002c", + "recordtype": "article", + "title": "Second nearest-neighbor modified embedded-atom-method potential", + "volume": "62", + "year": "2000" + }, + { + "author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.", + "doi": "10.1088/0965-0393/8/6/305", + "journal": "Model. Simul. Mat. Sci. Eng", + "pages": "825--841", + "recordkey": "MD_249792265679_002d", + "recordtype": "article", + "title": "Highly optimized empirical potential model of silicon", + "volume": "8", + "year": "2000" + } + ], + "title": "The modified embedded atom method (MEAM) potential v002", + "created_on": "2024-03-25 04:33:32.122202" + }, + "content-origin": "LAMMPS package 22-Sep-2017", + "content-other-locations": "https://openkim.org/id/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for a better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid the formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.", + "developer": [ + "d347a059-e9f7-4d79-984f-35a0cef59e70", + "1d6f38b4-22a9-4ec9-b00d-a164faddb5d1", + "f4be9acd-d607-496c-852a-789b0f31a02e", + "6f3ea8df-d324-4d28-b691-30ab97b958ee", + "fc94aa47-3bf9-4fef-9173-f436a3a30fba", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "01651569-b149-47a9-955b-0d8bd346069f", + "05936d64-2312-402a-9873-5b6799e9f6db" + ], + "doi": "10.25950/8d75422b", + "domain": "openkim.org", + "executables": [], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "model-driver": "MEAM_LAMMPS__MD_249792265679_002", + "potential-type": "meam", + "publication-year": "2023", + "source-citations": [ + { + "author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. J. and Moitra, A. and Baskes, M. I.", + "doi": "10.1103/PhysRevB.85.245102", + "journal": "Phys. Rev. B", + "month": "Jun", + "note": "", + "number": "", + "pages": "245102", + "recordkey": "MO_262519520678_002a", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys", + "volume": "85", + "year": "2012" + } + ], + "species": [ + "Al", + "Si", + "Mg", + "Cu", + "Fe" + ], + "title": "MEAM potential for Al-Si-Mg-Cu-Fe alloys developed by Jelinek et al. 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"te", + "kimid-number": "689904280697", + "kimid-version": "004", + "kimid-version-as-integer": { + "$numberInt": "4" + }, + "name": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu", + "type": "te", + "kimnum": "689904280697", + "version": { + "$numberInt": "4" + }, + "shortcode": "TE_689904280697", + "kimcode": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "path": "te/SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "approved": true, + "_id": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "makeable": true, + "runner": true, + "driver": { + "extended-id": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "short-id": "TD_955413365818_004", + "kimid-prefix": "SurfaceEnergyCubicCrystalBrokenBondFit", + "kimid-typecode": "td", + "kimid-number": "955413365818", + "kimid-version": "004", + "kimid-version-as-integer": { + "$numberInt": "4" + }, + "name": "SurfaceEnergyCubicCrystalBrokenBondFit", + "type": "td", + "kimnum": "955413365818", + "version": { + "$numberInt": "4" + }, + "shortcode": "TD_955413365818", + "kimcode": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "path": "td/SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "approved": true, + "_id": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "makeable": true, + "driver": true, + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Calculates the surface energy of several high symmetry surfaces and produces a broken-bond model fit. In latex form, the fit equations are given by:\n\nE_{FCC} (\u000bec{n}) = p_1 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c\n\nE_{BCC} (\u000bec{n}) = p_1 (6 \\left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.\n\nIn Python, these two fits take the following form:\n\ndef BrokenBondFCC(params, index):\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]\n\ndef BrokenBondBCC(params, x, y, z):\n\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]", + "developer": [ + "8f8225b4-8b9c-439d-879d-45ee35db5757" + ], + "doi": "10.25950/6c43a4e6", + "domain": "openkim.org", + "executables": [ + "runner", + "test_template/runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "properties": [ + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal" + ], + "publication-year": "2019", + "simulator-name": "ase", + "title": "High-symmetry surface energies in cubic lattices and broken bond model v004", + "created_on": "2024-03-25 04:36:42.948599" + }, + "dependencies": [ + "TE_387272513402" + ], + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Computes the formation energy of several high-symmetry surfaces in fcc Cu and uses them to fit a broken-bond model", + "disclaimer": "Computer-generated", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "matching-models": [ + "standard-models" + ], + "publication-year": "2019", + "species": [ + "Cu" + ], + "test-driver": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "title": "Broken-bond fit of high-symmetry surface energies in fcc Cu v004", + "created_on": "2024-03-25 04:36:44.298609" + }, + "subject": { + "extended-id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "short-id": "MO_262519520678_002", + "kimid-prefix": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "mo", + "kimid-number": "262519520678", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "mo", + "kimnum": "262519520678", + "version": { + "$numberInt": "2" + }, + "shortcode": "MO_262519520678", + "kimcode": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "path": "mo/MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "approved": true, + "_id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "makeable": true, + "subject": true, + "driver": { + "extended-id": "MEAM_LAMMPS__MD_249792265679_002", + "short-id": "MD_249792265679_002", + "kimid-prefix": "MEAM_LAMMPS", + "kimid-typecode": "md", + "kimid-number": "249792265679", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS", + "type": "md", + "kimnum": "249792265679", + "version": { + "$numberInt": "2" + }, + "shortcode": "MD_249792265679", + "kimcode": "MEAM_LAMMPS__MD_249792265679_002", + "path": "md/MEAM_LAMMPS__MD_249792265679_002", + "approved": true, + "_id": "MEAM_LAMMPS__MD_249792265679_002", + "makeable": true, + "driver": true, + "content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)", + "developer": [ + "553f9aa4-98a2-477b-852f-a65cd9e1ace3", + "05936d64-2312-402a-9873-5b6799e9f6db", + "6ee0e203-4072-42b5-97a0-cf937edf5de8", + "d5c826b2-1048-431c-bab6-0347f1c80c45", + "98b95738-bd12-4464-9ed8-862e8be644e9", + "f15f5ddf-8896-4f23-a4de-d96898caab64", + "c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e", + "57339548-c8c4-4b8b-a24b-6cecf2787096", + "8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2", + "d08eaec4-2289-4e6a-9fc7-c28d98c4156f", + "cce68d90-29c8-48fa-a6fd-f806fa6d0f76", + "a00983fc-9660-4769-82b0-5b90133a74be" + ], + "doi": "10.25950/ee5eba52", + "domain": "openkim.org", + "executables": [], + "implementer": [ + "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "a8c5e51f-f163-4842-b527-9ac69c3d33e2", + "0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4", + "27a42ac6-f00e-42a8-a1d3-54851ab2d08d", + "d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b", + "44969c60-361d-4f11-87b8-6a5e35597d34", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "e632a391-ea42-4bf6-8737-e71c296a067a" + ], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "publication-year": "2023", + "simulator-potential-compatibility": [ + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/spline" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/sw/spline" + } + ], + "source-citations": [ + { + "author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.", + "doi": "10.1103/PhysRevB.40.6085", + "journal": "Phys. Rev. B", + "pages": "6085--6100", + "recordkey": "MD_249792265679_002a", + "recordtype": "article", + "title": "Semiempirical modified embedded-atom potentials for silicon and germanium", + "volume": "40", + "year": "1989" + }, + { + "author": "Baskes, M.I.", + "doi": "10.1103/PhysRevB.46.2727", + "journal": "Phys. Rev. B", + "pages": "2727--2742", + "recordkey": "MD_249792265679_002b", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded-atom potentials for cubic materials and impurities", + "volume": "46", + "year": "1992" + }, + { + "author": "Lee, B.J. and Baskes, M.I.", + "doi": "10.1103/PhysRevB.62.8564", + "journal": "Phys. Rev. B", + "pages": "8564--8567", + "recordkey": "MD_249792265679_002c", + "recordtype": "article", + "title": "Second nearest-neighbor modified embedded-atom-method potential", + "volume": "62", + "year": "2000" + }, + { + "author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.", + "doi": "10.1088/0965-0393/8/6/305", + "journal": "Model. Simul. Mat. Sci. Eng", + "pages": "825--841", + "recordkey": "MD_249792265679_002d", + "recordtype": "article", + "title": "Highly optimized empirical potential model of silicon", + "volume": "8", + "year": "2000" + } + ], + "title": "The modified embedded atom method (MEAM) potential v002", + "created_on": "2024-03-25 04:33:32.122202" + }, + "content-origin": "LAMMPS package 22-Sep-2017", + "content-other-locations": "https://openkim.org/id/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for a better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid the formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.", + "developer": [ + "d347a059-e9f7-4d79-984f-35a0cef59e70", + "1d6f38b4-22a9-4ec9-b00d-a164faddb5d1", + "f4be9acd-d607-496c-852a-789b0f31a02e", + "6f3ea8df-d324-4d28-b691-30ab97b958ee", + "fc94aa47-3bf9-4fef-9173-f436a3a30fba", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "01651569-b149-47a9-955b-0d8bd346069f", + "05936d64-2312-402a-9873-5b6799e9f6db" + ], + "doi": "10.25950/8d75422b", + "domain": "openkim.org", + "executables": [], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "model-driver": "MEAM_LAMMPS__MD_249792265679_002", + "potential-type": "meam", + "publication-year": "2023", + "source-citations": [ + { + "author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. J. and Moitra, A. and Baskes, M. I.", + "doi": "10.1103/PhysRevB.85.245102", + "journal": "Phys. Rev. B", + "month": "Jun", + "note": "", + "number": "", + "pages": "245102", + "recordkey": "MO_262519520678_002a", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys", + "volume": "85", + "year": "2012" + } + ], + "species": [ + "Al", + "Si", + "Mg", + "Cu", + "Fe" + ], + "title": "MEAM potential for Al-Si-Mg-Cu-Fe alloys developed by Jelinek et al. (2012) v002", + "created_on": "2024-03-25 04:33:34.592153" + }, + "test": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "model": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "domain": "openkim.org", + "test-result-id": "TE_689904280697_004-and-MO_262519520678_002-1711342261-tr", + "created_on": "2024-03-25 04:53:03.136976" + }, + "created_on": "2024-03-25 04:53:03.136976", + "inserted_on": "2024-03-25 04:53:04.913639", + "latest": true + }, + { + "_id": { + "$oid": "66010331e6cd456bd11016db" + }, + "property-id": "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal", + "instance-id": { + "$numberInt": "6" + }, + "short-name": { + "source-value": [ + "fcc" + ] + }, + "species": { + "source-value": [ + "Cu" + ] + }, + "a": { + "source-value": { + "$numberDouble": "3.6200000196695328" + }, + "source-unit": "angstrom", + "si-unit": "m", + "si-value": { + "$numberDouble": "3.620000019669533e-10" + } + }, + "space-group": { + "source-value": "Fm-3m" + }, + "cauchy-stress": { + "source-value": [ + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + } + ], + "source-unit": "GPa", + "si-unit": "kg / m s^2", + "si-value": [ + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + } + ] + }, + "basis-atom-coordinates": { + "source-value": [ + [ + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + } + ], + [ + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.5" + }, + { + "$numberDouble": "0.5" + } + ], + [ + { + "$numberDouble": "0.5" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.5" + } + ], + [ + { + "$numberDouble": "0.5" + }, + { + "$numberDouble": "0.5" + }, + { + "$numberDouble": "0.0" + } + ] + ] + }, + "miller-indices": { + "source-value": [ + { + "$numberInt": "1" + }, + { + "$numberInt": "1" + }, + { + "$numberInt": "1" + } + ] + }, + "ideal-surface-energy": { + "source-value": { + "$numberDouble": "0.08805699860406369" + }, + "source-unit": "eV/angstrom^2", + "si-unit": "kg / s^2", + "si-value": { + "$numberDouble": "1.410828656236014" + } + }, + "meta": { + "uuid": "TE_689904280697_004-and-MO_262519520678_002-1711342261-tr", + "path": "tr/TE_689904280697_004-and-MO_262519520678_002-1711342261-tr", + "type": "tr", + "_id": "TE_689904280697_004-and-MO_262519520678_002-1711342261-tr", + "runner": { + "extended-id": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "short-id": "TE_689904280697_004", + "kimid-prefix": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu", + "kimid-typecode": "te", + "kimid-number": "689904280697", + "kimid-version": "004", + "kimid-version-as-integer": { + "$numberInt": "4" + }, + "name": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu", + "type": "te", + "kimnum": "689904280697", + "version": { + "$numberInt": "4" + }, + "shortcode": "TE_689904280697", + "kimcode": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "path": "te/SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "approved": true, + "_id": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "makeable": true, + "runner": true, + "driver": { + "extended-id": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "short-id": "TD_955413365818_004", + "kimid-prefix": "SurfaceEnergyCubicCrystalBrokenBondFit", + "kimid-typecode": "td", + "kimid-number": "955413365818", + "kimid-version": "004", + "kimid-version-as-integer": { + "$numberInt": "4" + }, + "name": "SurfaceEnergyCubicCrystalBrokenBondFit", + "type": "td", + "kimnum": "955413365818", + "version": { + "$numberInt": "4" + }, + "shortcode": "TD_955413365818", + "kimcode": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "path": "td/SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "approved": true, + "_id": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "makeable": true, + "driver": true, + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Calculates the surface energy of several high symmetry surfaces and produces a broken-bond model fit. In latex form, the fit equations are given by:\n\nE_{FCC} (\u000bec{n}) = p_1 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c\n\nE_{BCC} (\u000bec{n}) = p_1 (6 \\left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.\n\nIn Python, these two fits take the following form:\n\ndef BrokenBondFCC(params, index):\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]\n\ndef BrokenBondBCC(params, x, y, z):\n\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]", + "developer": [ + "8f8225b4-8b9c-439d-879d-45ee35db5757" + ], + "doi": "10.25950/6c43a4e6", + "domain": "openkim.org", + "executables": [ + "runner", + "test_template/runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "properties": [ + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal" + ], + "publication-year": "2019", + "simulator-name": "ase", + "title": "High-symmetry surface energies in cubic lattices and broken bond model v004", + "created_on": "2024-03-25 04:36:42.948599" + }, + "dependencies": [ + "TE_387272513402" + ], + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Computes the formation energy of several high-symmetry surfaces in fcc Cu and uses them to fit a broken-bond model", + "disclaimer": "Computer-generated", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "matching-models": [ + "standard-models" + ], + "publication-year": "2019", + "species": [ + "Cu" + ], + "test-driver": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "title": "Broken-bond fit of high-symmetry surface energies in fcc Cu v004", + "created_on": "2024-03-25 04:36:44.298609" + }, + "subject": { + "extended-id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "short-id": "MO_262519520678_002", + "kimid-prefix": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "mo", + "kimid-number": "262519520678", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "mo", + "kimnum": "262519520678", + "version": { + "$numberInt": "2" + }, + "shortcode": "MO_262519520678", + "kimcode": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "path": "mo/MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "approved": true, + "_id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "makeable": true, + "subject": true, + "driver": { + "extended-id": "MEAM_LAMMPS__MD_249792265679_002", + "short-id": "MD_249792265679_002", + "kimid-prefix": "MEAM_LAMMPS", + "kimid-typecode": "md", + "kimid-number": "249792265679", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS", + "type": "md", + "kimnum": "249792265679", + "version": { + "$numberInt": "2" + }, + "shortcode": "MD_249792265679", + "kimcode": "MEAM_LAMMPS__MD_249792265679_002", + "path": "md/MEAM_LAMMPS__MD_249792265679_002", + "approved": true, + "_id": "MEAM_LAMMPS__MD_249792265679_002", + "makeable": true, + "driver": true, + "content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)", + "developer": [ + "553f9aa4-98a2-477b-852f-a65cd9e1ace3", + "05936d64-2312-402a-9873-5b6799e9f6db", + "6ee0e203-4072-42b5-97a0-cf937edf5de8", + "d5c826b2-1048-431c-bab6-0347f1c80c45", + "98b95738-bd12-4464-9ed8-862e8be644e9", + "f15f5ddf-8896-4f23-a4de-d96898caab64", + "c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e", + "57339548-c8c4-4b8b-a24b-6cecf2787096", + "8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2", + "d08eaec4-2289-4e6a-9fc7-c28d98c4156f", + "cce68d90-29c8-48fa-a6fd-f806fa6d0f76", + "a00983fc-9660-4769-82b0-5b90133a74be" + ], + "doi": "10.25950/ee5eba52", + "domain": "openkim.org", + "executables": [], + "implementer": [ + "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "a8c5e51f-f163-4842-b527-9ac69c3d33e2", + "0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4", + "27a42ac6-f00e-42a8-a1d3-54851ab2d08d", + "d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b", + "44969c60-361d-4f11-87b8-6a5e35597d34", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "e632a391-ea42-4bf6-8737-e71c296a067a" + ], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "publication-year": "2023", + "simulator-potential-compatibility": [ + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/spline" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/sw/spline" + } + ], + "source-citations": [ + { + "author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.", + "doi": "10.1103/PhysRevB.40.6085", + "journal": "Phys. Rev. B", + "pages": "6085--6100", + "recordkey": "MD_249792265679_002a", + "recordtype": "article", + "title": "Semiempirical modified embedded-atom potentials for silicon and germanium", + "volume": "40", + "year": "1989" + }, + { + "author": "Baskes, M.I.", + "doi": "10.1103/PhysRevB.46.2727", + "journal": "Phys. Rev. B", + "pages": "2727--2742", + "recordkey": "MD_249792265679_002b", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded-atom potentials for cubic materials and impurities", + "volume": "46", + "year": "1992" + }, + { + "author": "Lee, B.J. and Baskes, M.I.", + "doi": "10.1103/PhysRevB.62.8564", + "journal": "Phys. Rev. B", + "pages": "8564--8567", + "recordkey": "MD_249792265679_002c", + "recordtype": "article", + "title": "Second nearest-neighbor modified embedded-atom-method potential", + "volume": "62", + "year": "2000" + }, + { + "author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.", + "doi": "10.1088/0965-0393/8/6/305", + "journal": "Model. Simul. Mat. Sci. Eng", + "pages": "825--841", + "recordkey": "MD_249792265679_002d", + "recordtype": "article", + "title": "Highly optimized empirical potential model of silicon", + "volume": "8", + "year": "2000" + } + ], + "title": "The modified embedded atom method (MEAM) potential v002", + "created_on": "2024-03-25 04:33:32.122202" + }, + "content-origin": "LAMMPS package 22-Sep-2017", + "content-other-locations": "https://openkim.org/id/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for a better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid the formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.", + "developer": [ + "d347a059-e9f7-4d79-984f-35a0cef59e70", + "1d6f38b4-22a9-4ec9-b00d-a164faddb5d1", + "f4be9acd-d607-496c-852a-789b0f31a02e", + "6f3ea8df-d324-4d28-b691-30ab97b958ee", + "fc94aa47-3bf9-4fef-9173-f436a3a30fba", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "01651569-b149-47a9-955b-0d8bd346069f", + "05936d64-2312-402a-9873-5b6799e9f6db" + ], + "doi": "10.25950/8d75422b", + "domain": "openkim.org", + "executables": [], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "model-driver": "MEAM_LAMMPS__MD_249792265679_002", + "potential-type": "meam", + "publication-year": "2023", + "source-citations": [ + { + "author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. J. and Moitra, A. and Baskes, M. I.", + "doi": "10.1103/PhysRevB.85.245102", + "journal": "Phys. Rev. B", + "month": "Jun", + "note": "", + "number": "", + "pages": "245102", + "recordkey": "MO_262519520678_002a", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys", + "volume": "85", + "year": "2012" + } + ], + "species": [ + "Al", + "Si", + "Mg", + "Cu", + "Fe" + ], + "title": "MEAM potential for Al-Si-Mg-Cu-Fe alloys developed by Jelinek et al. (2012) v002", + "created_on": "2024-03-25 04:33:34.592153" + }, + "test": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "model": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "domain": "openkim.org", + "test-result-id": "TE_689904280697_004-and-MO_262519520678_002-1711342261-tr", + "created_on": "2024-03-25 04:53:03.136976" + }, + "created_on": "2024-03-25 04:53:03.136976", + "inserted_on": "2024-03-25 04:53:05.254281", + "latest": true + }, + { + "_id": { + "$oid": "66010331e6cd456bd11016dc" + }, + "property-id": "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal", + "instance-id": { + "$numberInt": "7" + }, + "short-name": { + "source-value": [ + "fcc" + ] + }, + "species": { + "source-value": [ + "Cu" + ] + }, + "a": { + "source-value": { + "$numberDouble": "3.6200000196695328" + }, + "source-unit": "angstrom", + "si-unit": "m", + "si-value": { + "$numberDouble": "3.620000019669533e-10" + } + }, + "space-group": { + "source-value": "Fm-3m" + }, + "cauchy-stress": { + "source-value": [ + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + } + ], + "source-unit": "GPa", + "si-unit": "kg / m s^2", + "si-value": [ + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + } + ] + }, + "basis-atom-coordinates": { + "source-value": [ + [ + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + } + ], + [ + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.5" + }, + { + "$numberDouble": "0.5" + } + ], + [ + { + "$numberDouble": "0.5" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.5" + } + ], + [ + { + "$numberDouble": "0.5" + }, + { + "$numberDouble": "0.5" + }, + { + "$numberDouble": "0.0" + } + ] + ] + }, + "miller-indices": { + "source-value": [ + { + "$numberInt": "1" + }, + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + } + ] + }, + "ideal-surface-energy": { + "source-value": { + "$numberDouble": "0.10322071652335174" + }, + "source-unit": "eV/angstrom^2", + "si-unit": "kg / s^2", + "si-value": { + "$numberDouble": "1.653778201584519" + } + }, + "meta": { + "uuid": "TE_689904280697_004-and-MO_262519520678_002-1711342261-tr", + "path": "tr/TE_689904280697_004-and-MO_262519520678_002-1711342261-tr", + "type": "tr", + "_id": "TE_689904280697_004-and-MO_262519520678_002-1711342261-tr", + "runner": { + "extended-id": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "short-id": "TE_689904280697_004", + "kimid-prefix": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu", + "kimid-typecode": "te", + "kimid-number": "689904280697", + "kimid-version": "004", + "kimid-version-as-integer": { + "$numberInt": "4" + }, + "name": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu", + "type": "te", + "kimnum": "689904280697", + "version": { + "$numberInt": "4" + }, + "shortcode": "TE_689904280697", + "kimcode": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "path": "te/SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "approved": true, + "_id": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "makeable": true, + "runner": true, + "driver": { + "extended-id": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "short-id": "TD_955413365818_004", + "kimid-prefix": "SurfaceEnergyCubicCrystalBrokenBondFit", + "kimid-typecode": "td", + "kimid-number": "955413365818", + "kimid-version": "004", + "kimid-version-as-integer": { + "$numberInt": "4" + }, + "name": "SurfaceEnergyCubicCrystalBrokenBondFit", + "type": "td", + "kimnum": "955413365818", + "version": { + "$numberInt": "4" + }, + "shortcode": "TD_955413365818", + "kimcode": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "path": "td/SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "approved": true, + "_id": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "makeable": true, + "driver": true, + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Calculates the surface energy of several high symmetry surfaces and produces a broken-bond model fit. In latex form, the fit equations are given by:\n\nE_{FCC} (\u000bec{n}) = p_1 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c\n\nE_{BCC} (\u000bec{n}) = p_1 (6 \\left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.\n\nIn Python, these two fits take the following form:\n\ndef BrokenBondFCC(params, index):\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]\n\ndef BrokenBondBCC(params, x, y, z):\n\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]", + "developer": [ + "8f8225b4-8b9c-439d-879d-45ee35db5757" + ], + "doi": "10.25950/6c43a4e6", + "domain": "openkim.org", + "executables": [ + "runner", + "test_template/runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "properties": [ + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal" + ], + "publication-year": "2019", + "simulator-name": "ase", + "title": "High-symmetry surface energies in cubic lattices and broken bond model v004", + "created_on": "2024-03-25 04:36:42.948599" + }, + "dependencies": [ + "TE_387272513402" + ], + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Computes the formation energy of several high-symmetry surfaces in fcc Cu and uses them to fit a broken-bond model", + "disclaimer": "Computer-generated", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "matching-models": [ + "standard-models" + ], + "publication-year": "2019", + "species": [ + "Cu" + ], + "test-driver": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "title": "Broken-bond fit of high-symmetry surface energies in fcc Cu v004", + "created_on": "2024-03-25 04:36:44.298609" + }, + "subject": { + "extended-id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "short-id": "MO_262519520678_002", + "kimid-prefix": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "mo", + "kimid-number": "262519520678", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "mo", + "kimnum": "262519520678", + "version": { + "$numberInt": "2" + }, + "shortcode": "MO_262519520678", + "kimcode": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "path": "mo/MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "approved": true, + "_id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "makeable": true, + "subject": true, + "driver": { + "extended-id": "MEAM_LAMMPS__MD_249792265679_002", + "short-id": "MD_249792265679_002", + "kimid-prefix": "MEAM_LAMMPS", + "kimid-typecode": "md", + "kimid-number": "249792265679", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS", + "type": "md", + "kimnum": "249792265679", + "version": { + "$numberInt": "2" + }, + "shortcode": "MD_249792265679", + "kimcode": "MEAM_LAMMPS__MD_249792265679_002", + "path": "md/MEAM_LAMMPS__MD_249792265679_002", + "approved": true, + "_id": "MEAM_LAMMPS__MD_249792265679_002", + "makeable": true, + "driver": true, + "content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)", + "developer": [ + "553f9aa4-98a2-477b-852f-a65cd9e1ace3", + "05936d64-2312-402a-9873-5b6799e9f6db", + "6ee0e203-4072-42b5-97a0-cf937edf5de8", + "d5c826b2-1048-431c-bab6-0347f1c80c45", + "98b95738-bd12-4464-9ed8-862e8be644e9", + "f15f5ddf-8896-4f23-a4de-d96898caab64", + "c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e", + "57339548-c8c4-4b8b-a24b-6cecf2787096", + "8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2", + "d08eaec4-2289-4e6a-9fc7-c28d98c4156f", + "cce68d90-29c8-48fa-a6fd-f806fa6d0f76", + "a00983fc-9660-4769-82b0-5b90133a74be" + ], + "doi": "10.25950/ee5eba52", + "domain": "openkim.org", + "executables": [], + "implementer": [ + "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "a8c5e51f-f163-4842-b527-9ac69c3d33e2", + "0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4", + "27a42ac6-f00e-42a8-a1d3-54851ab2d08d", + "d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b", + "44969c60-361d-4f11-87b8-6a5e35597d34", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "e632a391-ea42-4bf6-8737-e71c296a067a" + ], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "publication-year": "2023", + "simulator-potential-compatibility": [ + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/spline" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/sw/spline" + } + ], + "source-citations": [ + { + "author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.", + "doi": "10.1103/PhysRevB.40.6085", + "journal": "Phys. Rev. B", + "pages": "6085--6100", + "recordkey": "MD_249792265679_002a", + "recordtype": "article", + "title": "Semiempirical modified embedded-atom potentials for silicon and germanium", + "volume": "40", + "year": "1989" + }, + { + "author": "Baskes, M.I.", + "doi": "10.1103/PhysRevB.46.2727", + "journal": "Phys. Rev. B", + "pages": "2727--2742", + "recordkey": "MD_249792265679_002b", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded-atom potentials for cubic materials and impurities", + "volume": "46", + "year": "1992" + }, + { + "author": "Lee, B.J. and Baskes, M.I.", + "doi": "10.1103/PhysRevB.62.8564", + "journal": "Phys. Rev. B", + "pages": "8564--8567", + "recordkey": "MD_249792265679_002c", + "recordtype": "article", + "title": "Second nearest-neighbor modified embedded-atom-method potential", + "volume": "62", + "year": "2000" + }, + { + "author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.", + "doi": "10.1088/0965-0393/8/6/305", + "journal": "Model. Simul. Mat. Sci. Eng", + "pages": "825--841", + "recordkey": "MD_249792265679_002d", + "recordtype": "article", + "title": "Highly optimized empirical potential model of silicon", + "volume": "8", + "year": "2000" + } + ], + "title": "The modified embedded atom method (MEAM) potential v002", + "created_on": "2024-03-25 04:33:32.122202" + }, + "content-origin": "LAMMPS package 22-Sep-2017", + "content-other-locations": "https://openkim.org/id/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for a better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid the formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.", + "developer": [ + "d347a059-e9f7-4d79-984f-35a0cef59e70", + "1d6f38b4-22a9-4ec9-b00d-a164faddb5d1", + "f4be9acd-d607-496c-852a-789b0f31a02e", + "6f3ea8df-d324-4d28-b691-30ab97b958ee", + "fc94aa47-3bf9-4fef-9173-f436a3a30fba", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "01651569-b149-47a9-955b-0d8bd346069f", + "05936d64-2312-402a-9873-5b6799e9f6db" + ], + "doi": "10.25950/8d75422b", + "domain": "openkim.org", + "executables": [], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "model-driver": "MEAM_LAMMPS__MD_249792265679_002", + "potential-type": "meam", + "publication-year": "2023", + "source-citations": [ + { + "author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. J. and Moitra, A. and Baskes, M. I.", + "doi": "10.1103/PhysRevB.85.245102", + "journal": "Phys. Rev. B", + "month": "Jun", + "note": "", + "number": "", + "pages": "245102", + "recordkey": "MO_262519520678_002a", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys", + "volume": "85", + "year": "2012" + } + ], + "species": [ + "Al", + "Si", + "Mg", + "Cu", + "Fe" + ], + "title": "MEAM potential for Al-Si-Mg-Cu-Fe alloys developed by Jelinek et al. (2012) v002", + "created_on": "2024-03-25 04:33:34.592153" + }, + "test": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "model": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "domain": "openkim.org", + "test-result-id": "TE_689904280697_004-and-MO_262519520678_002-1711342261-tr", + "created_on": "2024-03-25 04:53:03.136976" + }, + "created_on": "2024-03-25 04:53:03.136976", + "inserted_on": "2024-03-25 04:53:05.611102", + "latest": true + }, + { + "_id": { + "$oid": "66010332e6cd456bd11016dd" + }, + "property-id": "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal", + "instance-id": { + "$numberInt": "8" + }, + "short-name": { + "source-value": [ + "fcc" + ] + }, + "species": { + "source-value": [ + "Cu" + ] + }, + "a": { + "source-value": { + "$numberDouble": "3.6200000196695328" + }, + "source-unit": "angstrom", + "si-unit": "m", + "si-value": { + "$numberDouble": "3.620000019669533e-10" + } + }, + "space-group": { + "source-value": "Fm-3m" + }, + "cauchy-stress": { + "source-value": [ + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + } + ], + "source-unit": "GPa", + "si-unit": "kg / m s^2", + "si-value": [ + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + } + ] + }, + "basis-atom-coordinates": { + "source-value": [ + [ + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + } + ], + [ + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.5" + }, + { + "$numberDouble": "0.5" + } + ], + [ + { + "$numberDouble": "0.5" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.5" + } + ], + [ + { + "$numberDouble": "0.5" + }, + { + "$numberDouble": "0.5" + }, + { + "$numberDouble": "0.0" + } + ] + ] + }, + "miller-indices": { + "source-value": [ + { + "$numberInt": "1" + }, + { + "$numberInt": "2" + }, + { + "$numberInt": "1" + } + ] + }, + "ideal-surface-energy": { + "source-value": { + "$numberDouble": "0.10075711295987945" + }, + "source-unit": "eV/angstrom^2", + "si-unit": "kg / s^2", + "si-value": { + "$numberDouble": "1.614306920936174" + } + }, + "meta": { + "uuid": "TE_689904280697_004-and-MO_262519520678_002-1711342261-tr", + "path": "tr/TE_689904280697_004-and-MO_262519520678_002-1711342261-tr", + "type": "tr", + "_id": "TE_689904280697_004-and-MO_262519520678_002-1711342261-tr", + "runner": { + "extended-id": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "short-id": "TE_689904280697_004", + "kimid-prefix": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu", + "kimid-typecode": "te", + "kimid-number": "689904280697", + "kimid-version": "004", + "kimid-version-as-integer": { + "$numberInt": "4" + }, + "name": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu", + "type": "te", + "kimnum": "689904280697", + "version": { + "$numberInt": "4" + }, + "shortcode": "TE_689904280697", + "kimcode": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "path": "te/SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "approved": true, + "_id": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "makeable": true, + "runner": true, + "driver": { + "extended-id": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "short-id": "TD_955413365818_004", + "kimid-prefix": "SurfaceEnergyCubicCrystalBrokenBondFit", + "kimid-typecode": "td", + "kimid-number": "955413365818", + "kimid-version": "004", + "kimid-version-as-integer": { + "$numberInt": "4" + }, + "name": "SurfaceEnergyCubicCrystalBrokenBondFit", + "type": "td", + "kimnum": "955413365818", + "version": { + "$numberInt": "4" + }, + "shortcode": "TD_955413365818", + "kimcode": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "path": "td/SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "approved": true, + "_id": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "makeable": true, + "driver": true, + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Calculates the surface energy of several high symmetry surfaces and produces a broken-bond model fit. In latex form, the fit equations are given by:\n\nE_{FCC} (\u000bec{n}) = p_1 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c\n\nE_{BCC} (\u000bec{n}) = p_1 (6 \\left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.\n\nIn Python, these two fits take the following form:\n\ndef BrokenBondFCC(params, index):\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]\n\ndef BrokenBondBCC(params, x, y, z):\n\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]", + "developer": [ + "8f8225b4-8b9c-439d-879d-45ee35db5757" + ], + "doi": "10.25950/6c43a4e6", + "domain": "openkim.org", + "executables": [ + "runner", + "test_template/runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "properties": [ + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal" + ], + "publication-year": "2019", + "simulator-name": "ase", + "title": "High-symmetry surface energies in cubic lattices and broken bond model v004", + "created_on": "2024-03-25 04:36:42.948599" + }, + "dependencies": [ + "TE_387272513402" + ], + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Computes the formation energy of several high-symmetry surfaces in fcc Cu and uses them to fit a broken-bond model", + "disclaimer": "Computer-generated", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "matching-models": [ + "standard-models" + ], + "publication-year": "2019", + "species": [ + "Cu" + ], + "test-driver": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "title": "Broken-bond fit of high-symmetry surface energies in fcc Cu v004", + "created_on": "2024-03-25 04:36:44.298609" + }, + "subject": { + "extended-id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "short-id": "MO_262519520678_002", + "kimid-prefix": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "mo", + "kimid-number": "262519520678", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "mo", + "kimnum": "262519520678", + "version": { + "$numberInt": "2" + }, + "shortcode": "MO_262519520678", + "kimcode": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "path": "mo/MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "approved": true, + "_id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "makeable": true, + "subject": true, + "driver": { + "extended-id": "MEAM_LAMMPS__MD_249792265679_002", + "short-id": "MD_249792265679_002", + "kimid-prefix": "MEAM_LAMMPS", + "kimid-typecode": "md", + "kimid-number": "249792265679", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS", + "type": "md", + "kimnum": "249792265679", + "version": { + "$numberInt": "2" + }, + "shortcode": "MD_249792265679", + "kimcode": "MEAM_LAMMPS__MD_249792265679_002", + "path": "md/MEAM_LAMMPS__MD_249792265679_002", + "approved": true, + "_id": "MEAM_LAMMPS__MD_249792265679_002", + "makeable": true, + "driver": true, + "content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)", + "developer": [ + "553f9aa4-98a2-477b-852f-a65cd9e1ace3", + "05936d64-2312-402a-9873-5b6799e9f6db", + "6ee0e203-4072-42b5-97a0-cf937edf5de8", + "d5c826b2-1048-431c-bab6-0347f1c80c45", + "98b95738-bd12-4464-9ed8-862e8be644e9", + "f15f5ddf-8896-4f23-a4de-d96898caab64", + "c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e", + "57339548-c8c4-4b8b-a24b-6cecf2787096", + "8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2", + "d08eaec4-2289-4e6a-9fc7-c28d98c4156f", + "cce68d90-29c8-48fa-a6fd-f806fa6d0f76", + "a00983fc-9660-4769-82b0-5b90133a74be" + ], + "doi": "10.25950/ee5eba52", + "domain": "openkim.org", + "executables": [], + "implementer": [ + "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "a8c5e51f-f163-4842-b527-9ac69c3d33e2", + "0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4", + "27a42ac6-f00e-42a8-a1d3-54851ab2d08d", + "d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b", + "44969c60-361d-4f11-87b8-6a5e35597d34", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "e632a391-ea42-4bf6-8737-e71c296a067a" + ], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "publication-year": "2023", + "simulator-potential-compatibility": [ + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/spline" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/sw/spline" + } + ], + "source-citations": [ + { + "author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.", + "doi": "10.1103/PhysRevB.40.6085", + "journal": "Phys. Rev. B", + "pages": "6085--6100", + "recordkey": "MD_249792265679_002a", + "recordtype": "article", + "title": "Semiempirical modified embedded-atom potentials for silicon and germanium", + "volume": "40", + "year": "1989" + }, + { + "author": "Baskes, M.I.", + "doi": "10.1103/PhysRevB.46.2727", + "journal": "Phys. Rev. B", + "pages": "2727--2742", + "recordkey": "MD_249792265679_002b", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded-atom potentials for cubic materials and impurities", + "volume": "46", + "year": "1992" + }, + { + "author": "Lee, B.J. and Baskes, M.I.", + "doi": "10.1103/PhysRevB.62.8564", + "journal": "Phys. Rev. B", + "pages": "8564--8567", + "recordkey": "MD_249792265679_002c", + "recordtype": "article", + "title": "Second nearest-neighbor modified embedded-atom-method potential", + "volume": "62", + "year": "2000" + }, + { + "author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.", + "doi": "10.1088/0965-0393/8/6/305", + "journal": "Model. Simul. Mat. Sci. Eng", + "pages": "825--841", + "recordkey": "MD_249792265679_002d", + "recordtype": "article", + "title": "Highly optimized empirical potential model of silicon", + "volume": "8", + "year": "2000" + } + ], + "title": "The modified embedded atom method (MEAM) potential v002", + "created_on": "2024-03-25 04:33:32.122202" + }, + "content-origin": "LAMMPS package 22-Sep-2017", + "content-other-locations": "https://openkim.org/id/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for a better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid the formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.", + "developer": [ + "d347a059-e9f7-4d79-984f-35a0cef59e70", + "1d6f38b4-22a9-4ec9-b00d-a164faddb5d1", + "f4be9acd-d607-496c-852a-789b0f31a02e", + "6f3ea8df-d324-4d28-b691-30ab97b958ee", + "fc94aa47-3bf9-4fef-9173-f436a3a30fba", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "01651569-b149-47a9-955b-0d8bd346069f", + "05936d64-2312-402a-9873-5b6799e9f6db" + ], + "doi": "10.25950/8d75422b", + "domain": "openkim.org", + "executables": [], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "model-driver": "MEAM_LAMMPS__MD_249792265679_002", + "potential-type": "meam", + "publication-year": "2023", + "source-citations": [ + { + "author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. J. and Moitra, A. and Baskes, M. I.", + "doi": "10.1103/PhysRevB.85.245102", + "journal": "Phys. Rev. B", + "month": "Jun", + "note": "", + "number": "", + "pages": "245102", + "recordkey": "MO_262519520678_002a", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys", + "volume": "85", + "year": "2012" + } + ], + "species": [ + "Al", + "Si", + "Mg", + "Cu", + "Fe" + ], + "title": "MEAM potential for Al-Si-Mg-Cu-Fe alloys developed by Jelinek et al. (2012) v002", + "created_on": "2024-03-25 04:33:34.592153" + }, + "test": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "model": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "domain": "openkim.org", + "test-result-id": "TE_689904280697_004-and-MO_262519520678_002-1711342261-tr", + "created_on": "2024-03-25 04:53:03.136976" + }, + "created_on": "2024-03-25 04:53:03.136976", + "inserted_on": "2024-03-25 04:53:05.952399", + "latest": true + }, + { + "_id": { + "$oid": "66010332e6cd456bd11016de" + }, + "property-id": "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal", + "instance-id": { + "$numberInt": "9" + }, + "short-name": { + "source-value": [ + "fcc" + ] + }, + "species": { + "source-value": [ + "Cu" + ] + }, + "a": { + "source-value": { + "$numberDouble": "3.6200000196695328" + }, + "source-unit": "angstrom", + "si-unit": "m", + "si-value": { + "$numberDouble": "3.620000019669533e-10" + } + }, + "space-group": { + "source-value": "Fm-3m" + }, + "cauchy-stress": { + "source-value": [ + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + } + ], + "source-unit": "GPa", + "si-unit": "kg / m s^2", + "si-value": [ + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + } + ] + }, + "basis-atom-coordinates": { + "source-value": [ + [ + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + } + ], + [ + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.5" + }, + { + "$numberDouble": "0.5" + } + ], + [ + { + "$numberDouble": "0.5" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.5" + } + ], + [ + { + "$numberDouble": "0.5" + }, + { + "$numberDouble": "0.5" + }, + { + "$numberDouble": "0.0" + } + ] + ] + }, + "miller-indices": { + "source-value": [ + { + "$numberInt": "1" + }, + { + "$numberInt": "1" + }, + { + "$numberInt": "0" + } + ] + }, + "ideal-surface-energy": { + "source-value": { + "$numberDouble": "0.10267680128451888" + }, + "source-unit": "eV/angstrom^2", + "si-unit": "kg / s^2", + "si-value": { + "$numberDouble": "1.645063718719173" + } + }, + "meta": { + "uuid": "TE_689904280697_004-and-MO_262519520678_002-1711342261-tr", + "path": "tr/TE_689904280697_004-and-MO_262519520678_002-1711342261-tr", + "type": "tr", + "_id": "TE_689904280697_004-and-MO_262519520678_002-1711342261-tr", + "runner": { + "extended-id": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "short-id": "TE_689904280697_004", + "kimid-prefix": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu", + "kimid-typecode": "te", + "kimid-number": "689904280697", + "kimid-version": "004", + "kimid-version-as-integer": { + "$numberInt": "4" + }, + "name": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu", + "type": "te", + "kimnum": "689904280697", + "version": { + "$numberInt": "4" + }, + "shortcode": "TE_689904280697", + "kimcode": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "path": "te/SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "approved": true, + "_id": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "makeable": true, + "runner": true, + "driver": { + "extended-id": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "short-id": "TD_955413365818_004", + "kimid-prefix": "SurfaceEnergyCubicCrystalBrokenBondFit", + "kimid-typecode": "td", + "kimid-number": "955413365818", + "kimid-version": "004", + "kimid-version-as-integer": { + "$numberInt": "4" + }, + "name": "SurfaceEnergyCubicCrystalBrokenBondFit", + "type": "td", + "kimnum": "955413365818", + "version": { + "$numberInt": "4" + }, + "shortcode": "TD_955413365818", + "kimcode": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "path": "td/SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "approved": true, + "_id": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "makeable": true, + "driver": true, + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Calculates the surface energy of several high symmetry surfaces and produces a broken-bond model fit. In latex form, the fit equations are given by:\n\nE_{FCC} (\u000bec{n}) = p_1 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c\n\nE_{BCC} (\u000bec{n}) = p_1 (6 \\left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.\n\nIn Python, these two fits take the following form:\n\ndef BrokenBondFCC(params, index):\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]\n\ndef BrokenBondBCC(params, x, y, z):\n\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]", + "developer": [ + "8f8225b4-8b9c-439d-879d-45ee35db5757" + ], + "doi": "10.25950/6c43a4e6", + "domain": "openkim.org", + "executables": [ + "runner", + "test_template/runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "properties": [ + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal" + ], + "publication-year": "2019", + "simulator-name": "ase", + "title": "High-symmetry surface energies in cubic lattices and broken bond model v004", + "created_on": "2024-03-25 04:36:42.948599" + }, + "dependencies": [ + "TE_387272513402" + ], + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Computes the formation energy of several high-symmetry surfaces in fcc Cu and uses them to fit a broken-bond model", + "disclaimer": "Computer-generated", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "matching-models": [ + "standard-models" + ], + "publication-year": "2019", + "species": [ + "Cu" + ], + "test-driver": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "title": "Broken-bond fit of high-symmetry surface energies in fcc Cu v004", + "created_on": "2024-03-25 04:36:44.298609" + }, + "subject": { + "extended-id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "short-id": "MO_262519520678_002", + "kimid-prefix": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "mo", + "kimid-number": "262519520678", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "mo", + "kimnum": "262519520678", + "version": { + "$numberInt": "2" + }, + "shortcode": "MO_262519520678", + "kimcode": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "path": "mo/MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "approved": true, + "_id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "makeable": true, + "subject": true, + "driver": { + "extended-id": "MEAM_LAMMPS__MD_249792265679_002", + "short-id": "MD_249792265679_002", + "kimid-prefix": "MEAM_LAMMPS", + "kimid-typecode": "md", + "kimid-number": "249792265679", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS", + "type": "md", + "kimnum": "249792265679", + "version": { + "$numberInt": "2" + }, + "shortcode": "MD_249792265679", + "kimcode": "MEAM_LAMMPS__MD_249792265679_002", + "path": "md/MEAM_LAMMPS__MD_249792265679_002", + "approved": true, + "_id": "MEAM_LAMMPS__MD_249792265679_002", + "makeable": true, + "driver": true, + "content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)", + "developer": [ + "553f9aa4-98a2-477b-852f-a65cd9e1ace3", + "05936d64-2312-402a-9873-5b6799e9f6db", + "6ee0e203-4072-42b5-97a0-cf937edf5de8", + "d5c826b2-1048-431c-bab6-0347f1c80c45", + "98b95738-bd12-4464-9ed8-862e8be644e9", + "f15f5ddf-8896-4f23-a4de-d96898caab64", + "c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e", + "57339548-c8c4-4b8b-a24b-6cecf2787096", + "8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2", + "d08eaec4-2289-4e6a-9fc7-c28d98c4156f", + "cce68d90-29c8-48fa-a6fd-f806fa6d0f76", + "a00983fc-9660-4769-82b0-5b90133a74be" + ], + "doi": "10.25950/ee5eba52", + "domain": "openkim.org", + "executables": [], + "implementer": [ + "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "a8c5e51f-f163-4842-b527-9ac69c3d33e2", + "0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4", + "27a42ac6-f00e-42a8-a1d3-54851ab2d08d", + "d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b", + "44969c60-361d-4f11-87b8-6a5e35597d34", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "e632a391-ea42-4bf6-8737-e71c296a067a" + ], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "publication-year": "2023", + "simulator-potential-compatibility": [ + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/spline" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/sw/spline" + } + ], + "source-citations": [ + { + "author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.", + "doi": "10.1103/PhysRevB.40.6085", + "journal": "Phys. Rev. B", + "pages": "6085--6100", + "recordkey": "MD_249792265679_002a", + "recordtype": "article", + "title": "Semiempirical modified embedded-atom potentials for silicon and germanium", + "volume": "40", + "year": "1989" + }, + { + "author": "Baskes, M.I.", + "doi": "10.1103/PhysRevB.46.2727", + "journal": "Phys. Rev. B", + "pages": "2727--2742", + "recordkey": "MD_249792265679_002b", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded-atom potentials for cubic materials and impurities", + "volume": "46", + "year": "1992" + }, + { + "author": "Lee, B.J. and Baskes, M.I.", + "doi": "10.1103/PhysRevB.62.8564", + "journal": "Phys. Rev. B", + "pages": "8564--8567", + "recordkey": "MD_249792265679_002c", + "recordtype": "article", + "title": "Second nearest-neighbor modified embedded-atom-method potential", + "volume": "62", + "year": "2000" + }, + { + "author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.", + "doi": "10.1088/0965-0393/8/6/305", + "journal": "Model. Simul. Mat. Sci. Eng", + "pages": "825--841", + "recordkey": "MD_249792265679_002d", + "recordtype": "article", + "title": "Highly optimized empirical potential model of silicon", + "volume": "8", + "year": "2000" + } + ], + "title": "The modified embedded atom method (MEAM) potential v002", + "created_on": "2024-03-25 04:33:32.122202" + }, + "content-origin": "LAMMPS package 22-Sep-2017", + "content-other-locations": "https://openkim.org/id/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for a better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid the formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.", + "developer": [ + "d347a059-e9f7-4d79-984f-35a0cef59e70", + "1d6f38b4-22a9-4ec9-b00d-a164faddb5d1", + "f4be9acd-d607-496c-852a-789b0f31a02e", + "6f3ea8df-d324-4d28-b691-30ab97b958ee", + "fc94aa47-3bf9-4fef-9173-f436a3a30fba", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "01651569-b149-47a9-955b-0d8bd346069f", + "05936d64-2312-402a-9873-5b6799e9f6db" + ], + "doi": "10.25950/8d75422b", + "domain": "openkim.org", + "executables": [], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "model-driver": "MEAM_LAMMPS__MD_249792265679_002", + "potential-type": "meam", + "publication-year": "2023", + "source-citations": [ + { + "author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. J. and Moitra, A. and Baskes, M. I.", + "doi": "10.1103/PhysRevB.85.245102", + "journal": "Phys. Rev. B", + "month": "Jun", + "note": "", + "number": "", + "pages": "245102", + "recordkey": "MO_262519520678_002a", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys", + "volume": "85", + "year": "2012" + } + ], + "species": [ + "Al", + "Si", + "Mg", + "Cu", + "Fe" + ], + "title": "MEAM potential for Al-Si-Mg-Cu-Fe alloys developed by Jelinek et al. 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The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.", + "developer": [ + "4ad03136-ed7f-4316-b586-1e94ccceb311", + "360c0aed-48ce-45f6-ba13-337f12a531e8" + ], + "doi": "10.25950/2f2c4ad3", + "domain": "openkim.org", + "executables": [ + "runner", + "scripts/get_species_combos.py", + "scripts/get_taken_rd_kimnums.py", + "test_template/runner" + ], + "funding": [ + { + "award-number": "NSF DMR-1834251", + "award-title": "Collaborative Research: Reliable Materials Simulation based on the Knowledgebase of Interatomic Models (KIM)", + "funder-identifier": "https://doi.org/10.13039/100000001", + "funder-identifier-type": "Crossref Funder ID", + "funder-name": "National Science Foundation", + "scheme-uri": "http://doi.org/" + } + ], + "kim-api-version": "2.3", + "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", + "properties": [ + "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal", + "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt" + ], + "publication-year": "2024", + "simulator-name": "ase", + "source-citations": [ + { + "abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", + "author": "Curtarolo, Stefano and Setyawan, Wahyu and Wang, Shidong and Xue, Junkai and Yang, Kesong and Taylor, Richard H. and Nelson, Lance J. and Hart, Gus L.W. and Sanvito, Stefano and Buongiorno-Nardelli, Marco and Mingo, Natalio and Levy, Ohad", + "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", + "issn": "0927-0256", + "journal": "Computational Materials Science", + "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", + "pages": "227-235", + "recordkey": "TD_457028483760_002a", + "recordtype": "article", + "title": "{AFLOWLIB.ORG}: A distributed materials properties repository from high-throughput ab initio calculations", + "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", + "volume": "58", + "year": "2012" + }, + { + "abstract": "To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it \\u2014 all while considering the diversity of users\\u2019 experience levels and usage needs. The recently formulated FAIR\\u00a0principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow.org, a web ecosystem developed to provide FAIR-compliant access to the AFLOW\\u00a0databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow.org\\u00a0goes beyond data-access by providing applications to important features of the AFLOW\\u00a0software\\u00a0[1], assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW\\u00a0tutorials and materials science education to a global and diverse audiences will also be presented.", + "author": "Esters, Marco and Oses, Corey and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Hicks, David and Mehl, Michael J. and Rose, Frisco and Smolyanyuk, Andriy and Calzolari, Arrigo and Campilongo, Xiomara and Toher, Cormac and Curtarolo, Stefano", + "doi": "https://doi.org/10.1016/j.commatsci.2022.111808", + "issn": "0927-0256", + "journal": "Computational Materials Science", + "keywords": "Autonomous materials science, Materials genome initiative, aflow, Computational ecosystems, Online tools, Database, Ab initio", + "pages": "111808", + "recordkey": "TD_457028483760_002b", + "recordtype": "article", + "title": "aflow.org: A web ecosystem of databases, software and tools", + "url": "https://www.sciencedirect.com/science/article/pii/S0927025622005195", + "volume": "216", + "year": "2023" + }, + { + "abstract": "The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets \\u2014 facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems.", + "author": "Oses, Corey and Esters, Marco and Hicks, David and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Mehl, Michael J. and Smolyanyuk, Andriy and Campilongo, Xiomara and {van de Walle}, Axel and Schroers, Jan and Kusne, A. Gilad and Takeuchi, Ichiro and Zurek, Eva and Nardelli, Marco Buongiorno and Fornari, Marco and Lederer, Yoav and Levy, Ohad and Toher, Cormac and Curtarolo, Stefano", + "doi": "https://doi.org/10.1016/j.commatsci.2022.111889", + "issn": "0927-0256", + "journal": "Computational Materials Science", + "keywords": "AFLOW, Autonomous computation, Machine learning, Workflows", + "pages": "111889", + "recordkey": "TD_457028483760_002c", + "recordtype": "article", + "title": "aflow++: A {C}++ framework for autonomous materials design", + "url": "https://www.sciencedirect.com/science/article/pii/S0927025622006000", + "volume": "217", + "year": "2023" + } + ], + "title": "Equilibrium structure and energy for a crystal structure at zero temperature and pressure v002", + "created_on": "2024-03-25 04:36:07.290832" + }, + "dependencies": [], + "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", + "description": "Computes the equilibrium crystal structure and energy for CuSi in AFLOW crystal prototype A15B4_cI76_220_ae_c at zero temperature and applied stress by performing symmetry-constrained relaxation. The parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are: a, x2, x3, y3, z3. The initial guess for these parameters is:\n9.7137, 0.20577948, 0.16193009, 0.9609475, 0.11301793, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/BCC/Cu15Si4_ICSD_36254/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:4599629f5a0b7f23\n", + "developer": [ + "4ad03136-ed7f-4316-b586-1e94ccceb311", + "360c0aed-48ce-45f6-ba13-337f12a531e8", + "4d62befd-21c4-42b8-a472-86132e6591f3", + "c4d2afd1-647e-4347-ae94-5e4772c16883" + ], + "disclaimer": "Computer generated", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.3", + "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", + "matching-models": [ + "standard-models" + ], + "publication-year": "2024", + "source-citations": [ + { + "abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", + "author": "Stefano Curtarolo and Wahyu Setyawan and Shidong Wang and Junkai Xue and Kesong Yang and Richard H. Taylor and Lance J. Nelson and Gus L.W. Hart and Stefano Sanvito and Marco Buongiorno-Nardelli and Natalio Mingo and Ohad Levy", + "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", + "issn": "0927-0256", + "journal": "Computational Materials Science", + "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", + "pages": "227-235", + "recordkey": "TE_684342186166_002a", + "recordtype": "article", + "title": "AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations", + "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", + "volume": "58", + "year": "2012" + } + ], + "species": [ + "Cu", + "Si" + ], + "test-driver": "EquilibriumCrystalStructure__TD_457028483760_002", + "title": "Equilibrium crystal structure and energy for CuSi in AFLOW crystal prototype A15B4_cI76_220_ae_c v002", + "created_on": "2024-03-25 04:36:10.040824" + }, + "subject": { + "extended-id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "short-id": "MO_262519520678_002", + "kimid-prefix": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "mo", + "kimid-number": "262519520678", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "mo", + "kimnum": "262519520678", + "version": { + "$numberInt": "2" + }, + "shortcode": "MO_262519520678", + "kimcode": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "path": "mo/MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "approved": true, + "_id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "makeable": true, + "subject": true, + "driver": { + "extended-id": "MEAM_LAMMPS__MD_249792265679_002", + "short-id": "MD_249792265679_002", + "kimid-prefix": "MEAM_LAMMPS", + "kimid-typecode": "md", + "kimid-number": "249792265679", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS", + "type": "md", + "kimnum": "249792265679", + "version": { + "$numberInt": "2" + }, + "shortcode": "MD_249792265679", + "kimcode": "MEAM_LAMMPS__MD_249792265679_002", + "path": "md/MEAM_LAMMPS__MD_249792265679_002", + "approved": true, + "_id": "MEAM_LAMMPS__MD_249792265679_002", + "makeable": true, + "driver": true, + "content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)", + "developer": [ + "553f9aa4-98a2-477b-852f-a65cd9e1ace3", + "05936d64-2312-402a-9873-5b6799e9f6db", + "6ee0e203-4072-42b5-97a0-cf937edf5de8", + "d5c826b2-1048-431c-bab6-0347f1c80c45", + "98b95738-bd12-4464-9ed8-862e8be644e9", + "f15f5ddf-8896-4f23-a4de-d96898caab64", + "c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e", + "57339548-c8c4-4b8b-a24b-6cecf2787096", + "8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2", + "d08eaec4-2289-4e6a-9fc7-c28d98c4156f", + "cce68d90-29c8-48fa-a6fd-f806fa6d0f76", + "a00983fc-9660-4769-82b0-5b90133a74be" + ], + "doi": "10.25950/ee5eba52", + "domain": "openkim.org", + "executables": [], + "implementer": [ + "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "a8c5e51f-f163-4842-b527-9ac69c3d33e2", + "0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4", + "27a42ac6-f00e-42a8-a1d3-54851ab2d08d", + "d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b", + "44969c60-361d-4f11-87b8-6a5e35597d34", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "e632a391-ea42-4bf6-8737-e71c296a067a" + ], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "publication-year": "2023", + "simulator-potential-compatibility": [ + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/spline" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/sw/spline" + } + ], + "source-citations": [ + { + "author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.", + "doi": "10.1103/PhysRevB.40.6085", + "journal": "Phys. Rev. B", + "pages": "6085--6100", + "recordkey": "MD_249792265679_002a", + "recordtype": "article", + "title": "Semiempirical modified embedded-atom potentials for silicon and germanium", + "volume": "40", + "year": "1989" + }, + { + "author": "Baskes, M.I.", + "doi": "10.1103/PhysRevB.46.2727", + "journal": "Phys. Rev. B", + "pages": "2727--2742", + "recordkey": "MD_249792265679_002b", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded-atom potentials for cubic materials and impurities", + "volume": "46", + "year": "1992" + }, + { + "author": "Lee, B.J. and Baskes, M.I.", + "doi": "10.1103/PhysRevB.62.8564", + "journal": "Phys. Rev. B", + "pages": "8564--8567", + "recordkey": "MD_249792265679_002c", + "recordtype": "article", + "title": "Second nearest-neighbor modified embedded-atom-method potential", + "volume": "62", + "year": "2000" + }, + { + "author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.", + "doi": "10.1088/0965-0393/8/6/305", + "journal": "Model. Simul. Mat. Sci. Eng", + "pages": "825--841", + "recordkey": "MD_249792265679_002d", + "recordtype": "article", + "title": "Highly optimized empirical potential model of silicon", + "volume": "8", + "year": "2000" + } + ], + "title": "The modified embedded atom method (MEAM) potential v002", + "created_on": "2024-03-25 04:33:32.122202" + }, + "content-origin": "LAMMPS package 22-Sep-2017", + "content-other-locations": "https://openkim.org/id/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for a better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid the formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.", + "developer": [ + "d347a059-e9f7-4d79-984f-35a0cef59e70", + "1d6f38b4-22a9-4ec9-b00d-a164faddb5d1", + "f4be9acd-d607-496c-852a-789b0f31a02e", + "6f3ea8df-d324-4d28-b691-30ab97b958ee", + "fc94aa47-3bf9-4fef-9173-f436a3a30fba", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "01651569-b149-47a9-955b-0d8bd346069f", + "05936d64-2312-402a-9873-5b6799e9f6db" + ], + "doi": "10.25950/8d75422b", + "domain": "openkim.org", + "executables": [], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "model-driver": "MEAM_LAMMPS__MD_249792265679_002", + "potential-type": "meam", + "publication-year": "2023", + "source-citations": [ + { + "author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. J. and Moitra, A. and Baskes, M. I.", + "doi": "10.1103/PhysRevB.85.245102", + "journal": "Phys. Rev. B", + "month": "Jun", + "note": "", + "number": "", + "pages": "245102", + "recordkey": "MO_262519520678_002a", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys", + "volume": "85", + "year": "2012" + } + ], + "species": [ + "Al", + "Si", + "Mg", + "Cu", + "Fe" + ], + "title": "MEAM potential for Al-Si-Mg-Cu-Fe alloys developed by Jelinek et al. 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The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.", + "developer": [ + "4ad03136-ed7f-4316-b586-1e94ccceb311", + "360c0aed-48ce-45f6-ba13-337f12a531e8" + ], + "doi": "10.25950/2f2c4ad3", + "domain": "openkim.org", + "executables": [ + "runner", + "scripts/get_species_combos.py", + "scripts/get_taken_rd_kimnums.py", + "test_template/runner" + ], + "funding": [ + { + "award-number": "NSF DMR-1834251", + "award-title": "Collaborative Research: Reliable Materials Simulation based on the Knowledgebase of Interatomic Models (KIM)", + "funder-identifier": "https://doi.org/10.13039/100000001", + "funder-identifier-type": "Crossref Funder ID", + "funder-name": "National Science Foundation", + "scheme-uri": "http://doi.org/" + } + ], + "kim-api-version": "2.3", + "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", + "properties": [ + "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal", + "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt" + ], + "publication-year": "2024", + "simulator-name": "ase", + "source-citations": [ + { + "abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", + "author": "Curtarolo, Stefano and Setyawan, Wahyu and Wang, Shidong and Xue, Junkai and Yang, Kesong and Taylor, Richard H. and Nelson, Lance J. and Hart, Gus L.W. and Sanvito, Stefano and Buongiorno-Nardelli, Marco and Mingo, Natalio and Levy, Ohad", + "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", + "issn": "0927-0256", + "journal": "Computational Materials Science", + "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", + "pages": "227-235", + "recordkey": "TD_457028483760_002a", + "recordtype": "article", + "title": "{AFLOWLIB.ORG}: A distributed materials properties repository from high-throughput ab initio calculations", + "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", + "volume": "58", + "year": "2012" + }, + { + "abstract": "To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it \\u2014 all while considering the diversity of users\\u2019 experience levels and usage needs. The recently formulated FAIR\\u00a0principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow.org, a web ecosystem developed to provide FAIR-compliant access to the AFLOW\\u00a0databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow.org\\u00a0goes beyond data-access by providing applications to important features of the AFLOW\\u00a0software\\u00a0[1], assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW\\u00a0tutorials and materials science education to a global and diverse audiences will also be presented.", + "author": "Esters, Marco and Oses, Corey and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Hicks, David and Mehl, Michael J. and Rose, Frisco and Smolyanyuk, Andriy and Calzolari, Arrigo and Campilongo, Xiomara and Toher, Cormac and Curtarolo, Stefano", + "doi": "https://doi.org/10.1016/j.commatsci.2022.111808", + "issn": "0927-0256", + "journal": "Computational Materials Science", + "keywords": "Autonomous materials science, Materials genome initiative, aflow, Computational ecosystems, Online tools, Database, Ab initio", + "pages": "111808", + "recordkey": "TD_457028483760_002b", + "recordtype": "article", + "title": "aflow.org: A web ecosystem of databases, software and tools", + "url": "https://www.sciencedirect.com/science/article/pii/S0927025622005195", + "volume": "216", + "year": "2023" + }, + { + "abstract": "The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets \\u2014 facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems.", + "author": "Oses, Corey and Esters, Marco and Hicks, David and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Mehl, Michael J. and Smolyanyuk, Andriy and Campilongo, Xiomara and {van de Walle}, Axel and Schroers, Jan and Kusne, A. Gilad and Takeuchi, Ichiro and Zurek, Eva and Nardelli, Marco Buongiorno and Fornari, Marco and Lederer, Yoav and Levy, Ohad and Toher, Cormac and Curtarolo, Stefano", + "doi": "https://doi.org/10.1016/j.commatsci.2022.111889", + "issn": "0927-0256", + "journal": "Computational Materials Science", + "keywords": "AFLOW, Autonomous computation, Machine learning, Workflows", + "pages": "111889", + "recordkey": "TD_457028483760_002c", + "recordtype": "article", + "title": "aflow++: A {C}++ framework for autonomous materials design", + "url": "https://www.sciencedirect.com/science/article/pii/S0927025622006000", + "volume": "217", + "year": "2023" + } + ], + "title": "Equilibrium structure and energy for a crystal structure at zero temperature and pressure v002", + "created_on": "2024-03-25 04:36:07.290832" + }, + "dependencies": [], + "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", + "description": "Computes the equilibrium crystal structure and energy for CuSi in AFLOW crystal prototype A15B4_cI76_220_ae_c at zero temperature and applied stress by performing symmetry-constrained relaxation. The parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are: a, x2, x3, y3, z3. The initial guess for these parameters is:\n9.7137, 0.20577948, 0.16193009, 0.9609475, 0.11301793, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/BCC/Cu15Si4_ICSD_36254/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:4599629f5a0b7f23\n", + "developer": [ + "4ad03136-ed7f-4316-b586-1e94ccceb311", + "360c0aed-48ce-45f6-ba13-337f12a531e8", + "4d62befd-21c4-42b8-a472-86132e6591f3", + "c4d2afd1-647e-4347-ae94-5e4772c16883" + ], + "disclaimer": "Computer generated", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.3", + "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", + "matching-models": [ + "standard-models" + ], + "publication-year": "2024", + "source-citations": [ + { + "abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", + "author": "Stefano Curtarolo and Wahyu Setyawan and Shidong Wang and Junkai Xue and Kesong Yang and Richard H. Taylor and Lance J. Nelson and Gus L.W. Hart and Stefano Sanvito and Marco Buongiorno-Nardelli and Natalio Mingo and Ohad Levy", + "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", + "issn": "0927-0256", + "journal": "Computational Materials Science", + "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", + "pages": "227-235", + "recordkey": "TE_684342186166_002a", + "recordtype": "article", + "title": "AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations", + "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", + "volume": "58", + "year": "2012" + } + ], + "species": [ + "Cu", + "Si" + ], + "test-driver": "EquilibriumCrystalStructure__TD_457028483760_002", + "title": "Equilibrium crystal structure and energy for CuSi in AFLOW crystal prototype A15B4_cI76_220_ae_c v002", + "created_on": "2024-03-25 04:36:10.040824" + }, + "subject": { + "extended-id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "short-id": "MO_262519520678_002", + "kimid-prefix": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "mo", + "kimid-number": "262519520678", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "mo", + "kimnum": "262519520678", + "version": { + "$numberInt": "2" + }, + "shortcode": "MO_262519520678", + "kimcode": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "path": "mo/MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "approved": true, + "_id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "makeable": true, + "subject": true, + "driver": { + "extended-id": "MEAM_LAMMPS__MD_249792265679_002", + "short-id": "MD_249792265679_002", + "kimid-prefix": "MEAM_LAMMPS", + "kimid-typecode": "md", + "kimid-number": "249792265679", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS", + "type": "md", + "kimnum": "249792265679", + "version": { + "$numberInt": "2" + }, + "shortcode": "MD_249792265679", + "kimcode": "MEAM_LAMMPS__MD_249792265679_002", + "path": "md/MEAM_LAMMPS__MD_249792265679_002", + "approved": true, + "_id": "MEAM_LAMMPS__MD_249792265679_002", + "makeable": true, + "driver": true, + "content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)", + "developer": [ + "553f9aa4-98a2-477b-852f-a65cd9e1ace3", + "05936d64-2312-402a-9873-5b6799e9f6db", + "6ee0e203-4072-42b5-97a0-cf937edf5de8", + "d5c826b2-1048-431c-bab6-0347f1c80c45", + "98b95738-bd12-4464-9ed8-862e8be644e9", + "f15f5ddf-8896-4f23-a4de-d96898caab64", + "c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e", + "57339548-c8c4-4b8b-a24b-6cecf2787096", + "8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2", + "d08eaec4-2289-4e6a-9fc7-c28d98c4156f", + "cce68d90-29c8-48fa-a6fd-f806fa6d0f76", + "a00983fc-9660-4769-82b0-5b90133a74be" + ], + "doi": "10.25950/ee5eba52", + "domain": "openkim.org", + "executables": [], + "implementer": [ + "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "a8c5e51f-f163-4842-b527-9ac69c3d33e2", + "0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4", + "27a42ac6-f00e-42a8-a1d3-54851ab2d08d", + "d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b", + "44969c60-361d-4f11-87b8-6a5e35597d34", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "e632a391-ea42-4bf6-8737-e71c296a067a" + ], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "publication-year": "2023", + "simulator-potential-compatibility": [ + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/spline" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/sw/spline" + } + ], + "source-citations": [ + { + "author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.", + "doi": "10.1103/PhysRevB.40.6085", + "journal": "Phys. 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The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid the formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.", + "developer": [ + "d347a059-e9f7-4d79-984f-35a0cef59e70", + "1d6f38b4-22a9-4ec9-b00d-a164faddb5d1", + "f4be9acd-d607-496c-852a-789b0f31a02e", + "6f3ea8df-d324-4d28-b691-30ab97b958ee", + "fc94aa47-3bf9-4fef-9173-f436a3a30fba", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "01651569-b149-47a9-955b-0d8bd346069f", + "05936d64-2312-402a-9873-5b6799e9f6db" + ], + "doi": "10.25950/8d75422b", + "domain": "openkim.org", + "executables": [], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "model-driver": "MEAM_LAMMPS__MD_249792265679_002", + "potential-type": "meam", + "publication-year": "2023", + "source-citations": [ + { + "author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. J. and Moitra, A. and Baskes, M. 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"makeable": true, + "runner": true, + "driver": { + "extended-id": "CohesiveEnergyVsLatticeConstant__TD_554653289799_003", + "short-id": "TD_554653289799_003", + "kimid-prefix": "CohesiveEnergyVsLatticeConstant", + "kimid-typecode": "td", + "kimid-number": "554653289799", + "kimid-version": "003", + "kimid-version-as-integer": { + "$numberInt": "3" + }, + "name": "CohesiveEnergyVsLatticeConstant", + "type": "td", + "kimnum": "554653289799", + "version": { + "$numberInt": "3" + }, + "shortcode": "TD_554653289799", + "kimcode": "CohesiveEnergyVsLatticeConstant__TD_554653289799_003", + "path": "td/CohesiveEnergyVsLatticeConstant__TD_554653289799_003", + "approved": true, + "_id": "CohesiveEnergyVsLatticeConstant__TD_554653289799_003", + "makeable": true, + "driver": true, + "developer": [ + "4d62befd-21c4-42b8-a472-86132e6591f3" + ], + "implementer": [], + "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "description": "This Test Driver uses LAMMPS to compute the cohesive energy of a given monoatomic cubic lattice (fcc, bcc, sc, or diamond) at a variety of lattice spacings. The lattice spacings range from a_min (=a_min_frac*a_0) to a_max (=a_max_frac*a_0) where a_0, a_min_frac, and a_max_frac are read from stdin (a_0 is typically approximately equal to the equilibrium lattice constant). The precise scaling and number of lattice spacings sampled between a_min and a_0 (a_0 and a_max) is specified by two additional parameters passed from stdin: N_lower and samplespacing_lower (N_upper and samplespacing_upper). Please see README.txt for further details.", + "doi": "10.25950/64cb38c5", + "domain": "openkim.org", + "executables": [ + "runner", + "test_template/template_" + ], + "kim-api-version": "2.0", + "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "properties": [ + "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-energy-relation-cubic-crystal" + ], + "publication-year": "2019", + "simulator-name": "LAMMPS", + "title": "Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003", + "created_on": "2024-03-25 04:37:27.775039" + }, + "dependencies": [ + "TE_387272513402" + ], + "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "description": "This Test computes an energy vs. lattice constant curve for fcc Cu. The curve is computed for lattice constants ranging from 0.5*a_0 to 1.5*a_0, where a_0 represents the equilibrium lattice constant. The value for a_0 is obtained by querying the KIM database for the results of LatticeConstantCubicEnergy_fcc_Cu when paired against the Model being used.", + "developer": [ + "4d62befd-21c4-42b8-a472-86132e6591f3" + ], + "domain": "openkim.org", + "executables": [ + "runner" + ], + "implementer": [], + "kim-api-version": "2.2", + "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "matching-models": [ + "standard-models" + ], + "publication-year": "2022", + "species": [ + "Cu" + ], + "test-driver": "CohesiveEnergyVsLatticeConstant__TD_554653289799_003", + "title": "Cohesive energy versus lattice constant curve for fcc Cu v004", + "created_on": "2024-03-25 04:37:29.694916" + }, + "subject": { + "extended-id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "short-id": "MO_262519520678_002", + "kimid-prefix": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "mo", + "kimid-number": "262519520678", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "mo", + "kimnum": "262519520678", + "version": { + "$numberInt": "2" + }, + "shortcode": "MO_262519520678", + "kimcode": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "path": "mo/MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "approved": true, + "_id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "makeable": true, + "subject": true, + "driver": { + "extended-id": "MEAM_LAMMPS__MD_249792265679_002", + "short-id": "MD_249792265679_002", + "kimid-prefix": "MEAM_LAMMPS", + "kimid-typecode": "md", + "kimid-number": "249792265679", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS", + "type": "md", + "kimnum": "249792265679", + "version": { + "$numberInt": "2" + }, + "shortcode": "MD_249792265679", + "kimcode": "MEAM_LAMMPS__MD_249792265679_002", + "path": "md/MEAM_LAMMPS__MD_249792265679_002", + "approved": true, + "_id": "MEAM_LAMMPS__MD_249792265679_002", + "makeable": true, + "driver": true, + "content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)", + "developer": [ + "553f9aa4-98a2-477b-852f-a65cd9e1ace3", + "05936d64-2312-402a-9873-5b6799e9f6db", + "6ee0e203-4072-42b5-97a0-cf937edf5de8", + "d5c826b2-1048-431c-bab6-0347f1c80c45", + "98b95738-bd12-4464-9ed8-862e8be644e9", + "f15f5ddf-8896-4f23-a4de-d96898caab64", + "c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e", + "57339548-c8c4-4b8b-a24b-6cecf2787096", + "8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2", + "d08eaec4-2289-4e6a-9fc7-c28d98c4156f", + "cce68d90-29c8-48fa-a6fd-f806fa6d0f76", + "a00983fc-9660-4769-82b0-5b90133a74be" + ], + "doi": "10.25950/ee5eba52", + "domain": "openkim.org", + "executables": [], + "implementer": [ + "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "a8c5e51f-f163-4842-b527-9ac69c3d33e2", + "0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4", + "27a42ac6-f00e-42a8-a1d3-54851ab2d08d", + "d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b", + "44969c60-361d-4f11-87b8-6a5e35597d34", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "e632a391-ea42-4bf6-8737-e71c296a067a" + ], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "publication-year": "2023", + "simulator-potential-compatibility": [ + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/spline" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/sw/spline" + } + ], + "source-citations": [ + { + "author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.", + "doi": "10.1103/PhysRevB.40.6085", + "journal": "Phys. Rev. B", + "pages": "6085--6100", + "recordkey": "MD_249792265679_002a", + "recordtype": "article", + "title": "Semiempirical modified embedded-atom potentials for silicon and germanium", + "volume": "40", + "year": "1989" + }, + { + "author": "Baskes, M.I.", + "doi": "10.1103/PhysRevB.46.2727", + "journal": "Phys. Rev. B", + "pages": "2727--2742", + "recordkey": "MD_249792265679_002b", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded-atom potentials for cubic materials and impurities", + "volume": "46", + "year": "1992" + }, + { + "author": "Lee, B.J. and Baskes, M.I.", + "doi": "10.1103/PhysRevB.62.8564", + "journal": "Phys. Rev. B", + "pages": "8564--8567", + "recordkey": "MD_249792265679_002c", + "recordtype": "article", + "title": "Second nearest-neighbor modified embedded-atom-method potential", + "volume": "62", + "year": "2000" + }, + { + "author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.", + "doi": "10.1088/0965-0393/8/6/305", + "journal": "Model. Simul. Mat. Sci. 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"TD_892847239811", + "kimcode": "TriclinicPBCEnergyAndForces__TD_892847239811_003", + "path": "td/TriclinicPBCEnergyAndForces__TD_892847239811_003", + "approved": true, + "_id": "TriclinicPBCEnergyAndForces__TD_892847239811_003", + "makeable": true, + "driver": true, + "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "description": "Given an extended xyz file corresponding to a non-orthogonal periodic box of atoms, use LAMMPS to compute the total potential energy and atomic forces.", + "developer": [ + "4d62befd-21c4-42b8-a472-86132e6591f3" + ], + "disclaimer": "See Test Driver source for formatting instructions for extended xyz file.", + "doi": "10.25950/c3dca28e", + "domain": "openkim.org", + "executables": [ + "runner", + "test_template/template_" + ], + "kim-api-version": "2.0", + "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "properties": [ + "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-fixed-particles-fixed" + ], + "publication-year": "2019", + "simulator-name": "LAMMPS", + "title": "Potential energy and atomic forces of periodic, non-orthogonal cell of atoms v003", + "created_on": "2024-03-25 04:37:43.035590" + }, + "dependencies": [], + "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "description": "This test computes the potential energy and forces of a periodic triclinic box of silicon atoms. The box dimensions and atomic positions were obtained by perturbing a conventional bcc unit cell at a lattice constant of 3.088 Angstroms (equilibrium LDA-DFT value quoted in H. Balamane, T. Halicioglu, and W. Tiller, Phys. Rev. B 46, 2250 (1992).). Each atomic position was perturbed in a random direction with a magnitude of displacement no greater than 0.5 Angstroms. Each of the three supercell vectors was also perturbed randomly with a magnitude of displacement no greater than 0.5 Angstroms.", + "disclaimer": "See the test driver source (TriclinicPBCEnergyAndForces__TD_892847239811_003) for required formatting of extended xyz file. This kimspec file was generated automatically using the openkim-pipeline `testgenie` utility along with the template files in the test driver directory.", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "matching-models": [ + "standard-models" + ], + "publication-year": "2019", + "species": [ + "Si" + ], + "test-driver": "TriclinicPBCEnergyAndForces__TD_892847239811_003", + "title": "Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003", + "created_on": "2024-03-25 04:37:44.875592" + }, + "subject": { + "extended-id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "short-id": "MO_262519520678_002", + "kimid-prefix": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "mo", + "kimid-number": "262519520678", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "mo", + "kimnum": "262519520678", + "version": { + "$numberInt": "2" + }, + "shortcode": "MO_262519520678", + "kimcode": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "path": "mo/MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "approved": true, + "_id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "makeable": true, + "subject": true, + "driver": { + "extended-id": "MEAM_LAMMPS__MD_249792265679_002", + "short-id": "MD_249792265679_002", + "kimid-prefix": "MEAM_LAMMPS", + "kimid-typecode": "md", + "kimid-number": "249792265679", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS", + "type": "md", + "kimnum": "249792265679", + "version": { + "$numberInt": "2" + }, + "shortcode": "MD_249792265679", + "kimcode": "MEAM_LAMMPS__MD_249792265679_002", + "path": "md/MEAM_LAMMPS__MD_249792265679_002", + "approved": true, + "_id": "MEAM_LAMMPS__MD_249792265679_002", + "makeable": true, + "driver": true, + "content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)", + "developer": [ + "553f9aa4-98a2-477b-852f-a65cd9e1ace3", + "05936d64-2312-402a-9873-5b6799e9f6db", + "6ee0e203-4072-42b5-97a0-cf937edf5de8", + "d5c826b2-1048-431c-bab6-0347f1c80c45", + "98b95738-bd12-4464-9ed8-862e8be644e9", + "f15f5ddf-8896-4f23-a4de-d96898caab64", + "c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e", + "57339548-c8c4-4b8b-a24b-6cecf2787096", + "8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2", + "d08eaec4-2289-4e6a-9fc7-c28d98c4156f", + "cce68d90-29c8-48fa-a6fd-f806fa6d0f76", + "a00983fc-9660-4769-82b0-5b90133a74be" + ], + "doi": "10.25950/ee5eba52", + "domain": "openkim.org", + "executables": [], + "implementer": [ + "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "a8c5e51f-f163-4842-b527-9ac69c3d33e2", + "0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4", + "27a42ac6-f00e-42a8-a1d3-54851ab2d08d", + "d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b", + "44969c60-361d-4f11-87b8-6a5e35597d34", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "e632a391-ea42-4bf6-8737-e71c296a067a" + ], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "publication-year": "2023", + "simulator-potential-compatibility": [ + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/spline" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/sw/spline" + } + ], + "source-citations": [ + { + "author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.", + "doi": "10.1103/PhysRevB.40.6085", + "journal": "Phys. 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B", + "pages": "8564--8567", + "recordkey": "MD_249792265679_002c", + "recordtype": "article", + "title": "Second nearest-neighbor modified embedded-atom-method potential", + "volume": "62", + "year": "2000" + }, + { + "author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.", + "doi": "10.1088/0965-0393/8/6/305", + "journal": "Model. Simul. Mat. Sci. Eng", + "pages": "825--841", + "recordkey": "MD_249792265679_002d", + "recordtype": "article", + "title": "Highly optimized empirical potential model of silicon", + "volume": "8", + "year": "2000" + } + ], + "title": "The modified embedded atom method (MEAM) potential v002", + "created_on": "2024-03-25 04:33:32.122202" + }, + "content-origin": "LAMMPS package 22-Sep-2017", + "content-other-locations": "https://openkim.org/id/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for a better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid the formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.", + "developer": [ + "d347a059-e9f7-4d79-984f-35a0cef59e70", + "1d6f38b4-22a9-4ec9-b00d-a164faddb5d1", + "f4be9acd-d607-496c-852a-789b0f31a02e", + "6f3ea8df-d324-4d28-b691-30ab97b958ee", + "fc94aa47-3bf9-4fef-9173-f436a3a30fba", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "01651569-b149-47a9-955b-0d8bd346069f", + "05936d64-2312-402a-9873-5b6799e9f6db" + ], + "doi": "10.25950/8d75422b", + "domain": "openkim.org", + "executables": [], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "model-driver": "MEAM_LAMMPS__MD_249792265679_002", + "potential-type": "meam", + "publication-year": "2023", + "source-citations": [ + { + "author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. J. and Moitra, A. and Baskes, M. I.", + "doi": "10.1103/PhysRevB.85.245102", + "journal": "Phys. Rev. B", + "month": "Jun", + "note": "", + "number": "", + "pages": "245102", + "recordkey": "MO_262519520678_002a", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys", + "volume": "85", + "year": "2012" + } + ], + "species": [ + "Al", + "Si", + "Mg", + "Cu", + "Fe" + ], + "title": "MEAM potential for Al-Si-Mg-Cu-Fe alloys developed by Jelinek et al. 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the configuration. The positions are then relaxed using conjugate gradient minimization and the final positions and forces are recorded. These results are primarily of interest for training machine-learning algorithms.", + "developer": [ + "4d62befd-21c4-42b8-a472-86132e6591f3" + ], + "disclaimer": "See 'runner' for xyz format requirements.", + "doi": "10.25950/b47dd4c4", + "domain": "openkim.org", + "executables": [ + "runner", + "test_template/template_" + ], + "kim-api-version": "2.0", + "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "properties": [ + "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-cluster-relaxed" + ], + "publication-year": "2019", + "simulator-name": "LAMMPS", + "title": "Conjugate gradient relaxation of atomic cluster v003", + "created_on": "2024-03-25 04:37:31.904775" + }, + "dependencies": [], + "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "description": "Computes the potential energy and forces of a random cluster of Si atoms and performs a conjugate gradient relaxation of the positions. The positions of the atoms in this Test were obtained by first randomly initializing a set of Si atoms in a cubic box of side length 3 Angstroms (fixed, reflective boundary conditions). Dynamics were then performed in LAMMPS (http://lammps.sandia.gov) under a Tersoff (T2) potential by heating the system to ~4100K under a Langevin thermostat for 86 timesteps (each timestep = 0.001ps). Finally, the atomic positions were extracted and are used as the initial positions for the relaxation.", + "disclaimer": "See test driver source (ClusterEnergyAndForces__TD_000043093022_003) for required formatting of xyz file. This kimspec file was generated automatically using the openkim-pipeline `testgenie` utility along with the template files in the test driver directory.", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "matching-models": [ + "standard-models" + ], + "publication-year": "2019", + "species": [ + "Si" + ], + "test-driver": "ClusterEnergyAndForces__TD_000043093022_003", + "title": "Conjugate gradient relaxation of random finite cluster of Si atoms v003", + "created_on": "2024-03-25 04:37:33.734658" + }, + "subject": { + "extended-id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "short-id": "MO_262519520678_002", + "kimid-prefix": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "mo", + "kimid-number": "262519520678", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "mo", + "kimnum": "262519520678", + "version": { + "$numberInt": "2" + }, + "shortcode": "MO_262519520678", + "kimcode": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "path": "mo/MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "approved": true, + "_id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "makeable": true, + "subject": true, + "driver": { + "extended-id": "MEAM_LAMMPS__MD_249792265679_002", + "short-id": "MD_249792265679_002", + "kimid-prefix": "MEAM_LAMMPS", + "kimid-typecode": "md", + "kimid-number": "249792265679", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS", + "type": "md", + "kimnum": "249792265679", + "version": { + "$numberInt": "2" + }, + "shortcode": "MD_249792265679", + "kimcode": "MEAM_LAMMPS__MD_249792265679_002", + "path": "md/MEAM_LAMMPS__MD_249792265679_002", + "approved": true, + "_id": "MEAM_LAMMPS__MD_249792265679_002", + "makeable": true, + "driver": true, + "content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)", + "developer": [ + "553f9aa4-98a2-477b-852f-a65cd9e1ace3", + "05936d64-2312-402a-9873-5b6799e9f6db", + "6ee0e203-4072-42b5-97a0-cf937edf5de8", + "d5c826b2-1048-431c-bab6-0347f1c80c45", + "98b95738-bd12-4464-9ed8-862e8be644e9", + "f15f5ddf-8896-4f23-a4de-d96898caab64", + "c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e", + "57339548-c8c4-4b8b-a24b-6cecf2787096", + "8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2", + "d08eaec4-2289-4e6a-9fc7-c28d98c4156f", + "cce68d90-29c8-48fa-a6fd-f806fa6d0f76", + "a00983fc-9660-4769-82b0-5b90133a74be" + ], + "doi": "10.25950/ee5eba52", + "domain": "openkim.org", + "executables": [], + "implementer": [ + "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "a8c5e51f-f163-4842-b527-9ac69c3d33e2", + "0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4", + "27a42ac6-f00e-42a8-a1d3-54851ab2d08d", + "d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b", + "44969c60-361d-4f11-87b8-6a5e35597d34", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "e632a391-ea42-4bf6-8737-e71c296a067a" + ], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "publication-year": "2023", + "simulator-potential-compatibility": [ + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/spline" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/sw/spline" + } + ], + "source-citations": [ + { + "author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.", + "doi": "10.1103/PhysRevB.40.6085", + "journal": "Phys. 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Eng", + "pages": "825--841", + "recordkey": "MD_249792265679_002d", + "recordtype": "article", + "title": "Highly optimized empirical potential model of silicon", + "volume": "8", + "year": "2000" + } + ], + "title": "The modified embedded atom method (MEAM) potential v002", + "created_on": "2024-03-25 04:33:32.122202" + }, + "content-origin": "LAMMPS package 22-Sep-2017", + "content-other-locations": "https://openkim.org/id/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for a better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid the formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.", + "developer": [ + "d347a059-e9f7-4d79-984f-35a0cef59e70", + "1d6f38b4-22a9-4ec9-b00d-a164faddb5d1", + "f4be9acd-d607-496c-852a-789b0f31a02e", + "6f3ea8df-d324-4d28-b691-30ab97b958ee", + "fc94aa47-3bf9-4fef-9173-f436a3a30fba", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "01651569-b149-47a9-955b-0d8bd346069f", + "05936d64-2312-402a-9873-5b6799e9f6db" + ], + "doi": "10.25950/8d75422b", + "domain": "openkim.org", + "executables": [], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "model-driver": "MEAM_LAMMPS__MD_249792265679_002", + "potential-type": "meam", + "publication-year": "2023", + "source-citations": [ + { + "author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. J. and Moitra, A. and Baskes, M. 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In latex form, the fit equations are given by:\n\nE_{FCC} (\u000bec{n}) = p_1 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c\n\nE_{BCC} (\u000bec{n}) = p_1 (6 \\left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.\n\nIn Python, these two fits take the following form:\n\ndef BrokenBondFCC(params, index):\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]\n\ndef BrokenBondBCC(params, x, y, z):\n\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]", + "developer": [ + "8f8225b4-8b9c-439d-879d-45ee35db5757" + ], + "doi": "10.25950/6c43a4e6", + "domain": "openkim.org", + "executables": [ + "runner", + "test_template/runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "properties": [ + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal" + ], + "publication-year": "2019", + "simulator-name": "ase", + "title": "High-symmetry surface energies in cubic lattices and broken bond model v004", + "created_on": "2024-03-25 04:36:42.948599" + }, + "dependencies": [ + "TE_387272513402" + ], + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Computes the formation energy of several high-symmetry surfaces in fcc Cu and uses them to fit a broken-bond model", + "disclaimer": "Computer-generated", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "matching-models": [ + "standard-models" + ], + "publication-year": "2019", + "species": [ + "Cu" + ], + "test-driver": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "title": "Broken-bond fit of high-symmetry surface energies in fcc Cu v004", + "created_on": "2024-03-25 04:36:44.298609" + }, + "subject": { + "extended-id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "short-id": "SM_656517352485_000", + "kimid-prefix": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "sm", + "kimid-number": "656517352485", + "kimid-version": "000", + "kimid-version-as-integer": { + "$numberInt": "0" + }, + "name": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "sm", + "kimnum": "656517352485", + "version": { + "$numberInt": "0" + }, + "shortcode": "SM_656517352485", + "kimcode": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "path": "sm/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "approved": true, + "_id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "makeable": true, + "subject": true, + "driver": false, + "content-origin": "LAMMPS package 22-Sep-2017", + "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. 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surface energy of several high symmetry surfaces and produces a broken-bond model fit. In latex form, the fit equations are given by:\n\nE_{FCC} (\u000bec{n}) = p_1 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c\n\nE_{BCC} (\u000bec{n}) = p_1 (6 \\left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.\n\nIn Python, these two fits take the following form:\n\ndef BrokenBondFCC(params, index):\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]\n\ndef BrokenBondBCC(params, x, y, z):\n\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]", + "developer": [ + "8f8225b4-8b9c-439d-879d-45ee35db5757" + ], + "doi": "10.25950/6c43a4e6", + "domain": "openkim.org", + "executables": [ + "runner", + "test_template/runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "properties": [ + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal" + ], + "publication-year": "2019", + "simulator-name": "ase", + "title": "High-symmetry surface energies in cubic lattices and broken bond model v004", + "created_on": "2024-03-25 04:36:42.948599" + }, + "dependencies": [ + "TE_387272513402" + ], + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Computes the formation energy of several high-symmetry surfaces in fcc Cu and uses them to fit a broken-bond model", + "disclaimer": "Computer-generated", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "matching-models": [ + "standard-models" + ], + "publication-year": "2019", + "species": [ + "Cu" + ], + "test-driver": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "title": "Broken-bond fit of high-symmetry surface energies in fcc Cu v004", + "created_on": "2024-03-25 04:36:44.298609" + }, + "subject": { + "extended-id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "short-id": "SM_656517352485_000", + "kimid-prefix": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "sm", + "kimid-number": "656517352485", + "kimid-version": "000", + "kimid-version-as-integer": { + "$numberInt": "0" + }, + "name": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "sm", + "kimnum": "656517352485", + "version": { + "$numberInt": "0" + }, + "shortcode": "SM_656517352485", + "kimcode": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "path": "sm/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "approved": true, + "_id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "makeable": true, + "subject": true, + "driver": false, + "content-origin": "LAMMPS package 22-Sep-2017", + "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.", + "developer": [ + "23d1866d-3c1b-4089-8c8d-e3c4608e498f", + "1d6f38b4-22a9-4ec9-b00d-a164faddb5d1", + "f4be9acd-d607-496c-852a-789b0f31a02e", + "6f3ea8df-d324-4d28-b691-30ab97b958ee", + "fc94aa47-3bf9-4fef-9173-f436a3a30fba", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "01651569-b149-47a9-955b-0d8bd346069f", + "05936d64-2312-402a-9873-5b6799e9f6db" + ], + "doi": "10.25950/697b62a2", + "domain": "openkim.org", + "kim-api-version": "2.1", + "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "potential-type": "meam", + "publication-year": "2019", + "run-compatibility": "portable-models", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/c", + "source-citations": [ + { + "author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. J. and Moitra, A. and Baskes, M. I.", + "doi": "10.1103/PhysRevB.85.245102", + "issue": "24", + "journal": "Physical Review B", + "month": "jun", + "numpages": "18", + "pages": "245102", + "publisher": "American Physical Society", + "recordkey": "SM_656517352485_000a", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys", + "url": "https://link.aps.org/doi/10.1103/PhysRevB.85.245102", + "volume": "85", + "year": "2012" + } + ], + "species": [ + "Al", + "Si", + "Mg", + "Cu", + "Fe" + ], + "title": "LAMMPS MEAM potential for Al-Si-Mg-Cu-Fe alloys developed by Jelinek et al. 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"$numberInt": "4" + }, + "shortcode": "TD_955413365818", + "kimcode": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "path": "td/SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "approved": true, + "_id": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "makeable": true, + "driver": true, + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Calculates the surface energy of several high symmetry surfaces and produces a broken-bond model fit. In latex form, the fit equations are given by:\n\nE_{FCC} (\u000bec{n}) = p_1 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c\n\nE_{BCC} (\u000bec{n}) = p_1 (6 \\left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.\n\nIn Python, these two fits take the following form:\n\ndef BrokenBondFCC(params, index):\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]\n\ndef BrokenBondBCC(params, x, y, z):\n\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]", + "developer": [ + "8f8225b4-8b9c-439d-879d-45ee35db5757" + ], + "doi": "10.25950/6c43a4e6", + "domain": "openkim.org", + "executables": [ + "runner", + "test_template/runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "properties": [ + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal" + ], + "publication-year": "2019", + "simulator-name": "ase", + "title": "High-symmetry surface energies in cubic lattices and broken bond model v004", + "created_on": "2024-03-25 04:36:42.948599" + }, + "dependencies": [ + "TE_387272513402" + ], + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Computes the formation energy of several high-symmetry surfaces in fcc Cu and uses them to fit a broken-bond model", + "disclaimer": "Computer-generated", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "matching-models": [ + "standard-models" + ], + "publication-year": "2019", + "species": [ + "Cu" + ], + "test-driver": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "title": "Broken-bond fit of high-symmetry surface energies in fcc Cu v004", + "created_on": "2024-03-25 04:36:44.298609" + }, + "subject": { + "extended-id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "short-id": "SM_656517352485_000", + "kimid-prefix": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "sm", + "kimid-number": "656517352485", + "kimid-version": "000", + "kimid-version-as-integer": { + "$numberInt": "0" + }, + "name": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "sm", + "kimnum": "656517352485", + "version": { + "$numberInt": "0" + }, + "shortcode": "SM_656517352485", + "kimcode": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "path": "sm/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "approved": true, + "_id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "makeable": true, + "subject": true, + "driver": false, + "content-origin": "LAMMPS package 22-Sep-2017", + "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.", + "developer": [ + "23d1866d-3c1b-4089-8c8d-e3c4608e498f", + "1d6f38b4-22a9-4ec9-b00d-a164faddb5d1", + "f4be9acd-d607-496c-852a-789b0f31a02e", + "6f3ea8df-d324-4d28-b691-30ab97b958ee", + "fc94aa47-3bf9-4fef-9173-f436a3a30fba", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "01651569-b149-47a9-955b-0d8bd346069f", + "05936d64-2312-402a-9873-5b6799e9f6db" + ], + "doi": "10.25950/697b62a2", + "domain": "openkim.org", + "kim-api-version": "2.1", + "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "potential-type": "meam", + "publication-year": "2019", + "run-compatibility": "portable-models", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/c", + "source-citations": [ + { + "author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. J. and Moitra, A. and Baskes, M. I.", + "doi": "10.1103/PhysRevB.85.245102", + "issue": "24", + "journal": "Physical Review B", + "month": "jun", + "numpages": "18", + "pages": "245102", + "publisher": "American Physical Society", + "recordkey": "SM_656517352485_000a", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys", + "url": "https://link.aps.org/doi/10.1103/PhysRevB.85.245102", + "volume": "85", + "year": "2012" + } + ], + "species": [ + "Al", + "Si", + "Mg", + "Cu", + "Fe" + ], + "title": "LAMMPS MEAM potential for Al-Si-Mg-Cu-Fe alloys developed by Jelinek et al. 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In latex form, the fit equations are given by:\n\nE_{FCC} (\u000bec{n}) = p_1 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c\n\nE_{BCC} (\u000bec{n}) = p_1 (6 \\left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.\n\nIn Python, these two fits take the following form:\n\ndef BrokenBondFCC(params, index):\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]\n\ndef BrokenBondBCC(params, x, y, z):\n\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]", + "developer": [ + "8f8225b4-8b9c-439d-879d-45ee35db5757" + ], + "doi": "10.25950/6c43a4e6", + "domain": "openkim.org", + "executables": [ + "runner", + "test_template/runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "properties": [ + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal" + ], + "publication-year": "2019", + "simulator-name": "ase", + "title": "High-symmetry surface energies in cubic lattices and broken bond model v004", + "created_on": "2024-03-25 04:36:42.948599" + }, + "dependencies": [ + "TE_387272513402" + ], + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Computes the formation energy of several high-symmetry surfaces in fcc Cu and uses them to fit a broken-bond model", + "disclaimer": "Computer-generated", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "matching-models": [ + "standard-models" + ], + "publication-year": "2019", + "species": [ + "Cu" + ], + "test-driver": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "title": "Broken-bond fit of high-symmetry surface energies in fcc Cu v004", + "created_on": "2024-03-25 04:36:44.298609" + }, + "subject": { + "extended-id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "short-id": "SM_656517352485_000", + "kimid-prefix": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "sm", + "kimid-number": "656517352485", + "kimid-version": "000", + "kimid-version-as-integer": { + "$numberInt": "0" + }, + "name": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "sm", + "kimnum": "656517352485", + "version": { + "$numberInt": "0" + }, + "shortcode": "SM_656517352485", + "kimcode": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "path": "sm/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "approved": true, + "_id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "makeable": true, + "subject": true, + "driver": false, + "content-origin": "LAMMPS package 22-Sep-2017", + "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.", + "developer": [ + "23d1866d-3c1b-4089-8c8d-e3c4608e498f", + "1d6f38b4-22a9-4ec9-b00d-a164faddb5d1", + "f4be9acd-d607-496c-852a-789b0f31a02e", + "6f3ea8df-d324-4d28-b691-30ab97b958ee", + "fc94aa47-3bf9-4fef-9173-f436a3a30fba", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "01651569-b149-47a9-955b-0d8bd346069f", + "05936d64-2312-402a-9873-5b6799e9f6db" + ], + "doi": "10.25950/697b62a2", + "domain": "openkim.org", + "kim-api-version": "2.1", + "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "potential-type": "meam", + "publication-year": "2019", + "run-compatibility": "portable-models", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/c", + "source-citations": [ + { + "author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. 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In latex form, the fit equations are given by:\n\nE_{FCC} (\u000bec{n}) = p_1 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c\n\nE_{BCC} (\u000bec{n}) = p_1 (6 \\left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.\n\nIn Python, these two fits take the following form:\n\ndef BrokenBondFCC(params, index):\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]\n\ndef BrokenBondBCC(params, x, y, z):\n\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]", + "developer": [ + "8f8225b4-8b9c-439d-879d-45ee35db5757" + ], + "doi": "10.25950/6c43a4e6", + "domain": "openkim.org", + "executables": [ + "runner", + "test_template/runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "properties": [ + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal" + ], + "publication-year": "2019", + "simulator-name": "ase", + "title": "High-symmetry surface energies in cubic lattices and broken bond model v004", + "created_on": "2024-03-25 04:36:42.948599" + }, + "dependencies": [ + "TE_387272513402" + ], + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Computes the formation energy of several high-symmetry surfaces in fcc Cu and uses them to fit a broken-bond model", + "disclaimer": "Computer-generated", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "matching-models": [ + "standard-models" + ], + "publication-year": "2019", + "species": [ + "Cu" + ], + "test-driver": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "title": "Broken-bond fit of high-symmetry surface energies in fcc Cu v004", + "created_on": "2024-03-25 04:36:44.298609" + }, + "subject": { + "extended-id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "short-id": "SM_656517352485_000", + "kimid-prefix": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "sm", + "kimid-number": "656517352485", + "kimid-version": "000", + "kimid-version-as-integer": { + "$numberInt": "0" + }, + "name": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "sm", + "kimnum": "656517352485", + "version": { + "$numberInt": "0" + }, + "shortcode": "SM_656517352485", + "kimcode": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "path": "sm/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "approved": true, + "_id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "makeable": true, + "subject": true, + "driver": false, + "content-origin": "LAMMPS package 22-Sep-2017", + "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.", + "developer": [ + "23d1866d-3c1b-4089-8c8d-e3c4608e498f", + "1d6f38b4-22a9-4ec9-b00d-a164faddb5d1", + "f4be9acd-d607-496c-852a-789b0f31a02e", + "6f3ea8df-d324-4d28-b691-30ab97b958ee", + "fc94aa47-3bf9-4fef-9173-f436a3a30fba", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "01651569-b149-47a9-955b-0d8bd346069f", + "05936d64-2312-402a-9873-5b6799e9f6db" + ], + "doi": "10.25950/697b62a2", + "domain": "openkim.org", + "kim-api-version": "2.1", + "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "potential-type": "meam", + "publication-year": "2019", + "run-compatibility": "portable-models", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/c", + "source-citations": [ + { + "author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. 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In latex form, the fit equations are given by:\n\nE_{FCC} (\u000bec{n}) = p_1 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c\n\nE_{BCC} (\u000bec{n}) = p_1 (6 \\left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.\n\nIn Python, these two fits take the following form:\n\ndef BrokenBondFCC(params, index):\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]\n\ndef BrokenBondBCC(params, x, y, z):\n\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]", + "developer": [ + "8f8225b4-8b9c-439d-879d-45ee35db5757" + ], + "doi": "10.25950/6c43a4e6", + "domain": "openkim.org", + "executables": [ + "runner", + "test_template/runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "properties": [ + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal" + ], + "publication-year": "2019", + "simulator-name": "ase", + "title": "High-symmetry surface energies in cubic lattices and broken bond model v004", + "created_on": "2024-03-25 04:36:42.948599" + }, + "dependencies": [ + "TE_387272513402" + ], + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Computes the formation energy of several high-symmetry surfaces in fcc Cu and uses them to fit a broken-bond model", + "disclaimer": "Computer-generated", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "matching-models": [ + "standard-models" + ], + "publication-year": "2019", + "species": [ + "Cu" + ], + "test-driver": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "title": "Broken-bond fit of high-symmetry surface energies in fcc Cu v004", + "created_on": "2024-03-25 04:36:44.298609" + }, + "subject": { + "extended-id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "short-id": "SM_656517352485_000", + "kimid-prefix": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "sm", + "kimid-number": "656517352485", + "kimid-version": "000", + "kimid-version-as-integer": { + "$numberInt": "0" + }, + "name": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "sm", + "kimnum": "656517352485", + "version": { + "$numberInt": "0" + }, + "shortcode": "SM_656517352485", + "kimcode": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "path": "sm/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "approved": true, + "_id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "makeable": true, + "subject": true, + "driver": false, + "content-origin": "LAMMPS package 22-Sep-2017", + "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. 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The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.", + "developer": [ + "23d1866d-3c1b-4089-8c8d-e3c4608e498f", + "1d6f38b4-22a9-4ec9-b00d-a164faddb5d1", + "f4be9acd-d607-496c-852a-789b0f31a02e", + "6f3ea8df-d324-4d28-b691-30ab97b958ee", + "fc94aa47-3bf9-4fef-9173-f436a3a30fba", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "01651569-b149-47a9-955b-0d8bd346069f", + "05936d64-2312-402a-9873-5b6799e9f6db" + ], + "doi": "10.25950/697b62a2", + "domain": "openkim.org", + "kim-api-version": "2.1", + "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "potential-type": "meam", + "publication-year": "2019", + "run-compatibility": "portable-models", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/c", + "source-citations": [ + { + "author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. 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In latex form, the fit equations are given by:\n\nE_{FCC} (\u000bec{n}) = p_1 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c\n\nE_{BCC} (\u000bec{n}) = p_1 (6 \\left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.\n\nIn Python, these two fits take the following form:\n\ndef BrokenBondFCC(params, index):\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]\n\ndef BrokenBondBCC(params, x, y, z):\n\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]", + "developer": [ + "8f8225b4-8b9c-439d-879d-45ee35db5757" + ], + "doi": "10.25950/6c43a4e6", + "domain": "openkim.org", + "executables": [ + "runner", + "test_template/runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "properties": [ + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal" + ], + "publication-year": "2019", + "simulator-name": "ase", + "title": "High-symmetry surface energies in cubic lattices and broken bond model v004", + "created_on": "2024-03-25 04:36:42.948599" + }, + "dependencies": [ + "TE_387272513402" + ], + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Computes the formation energy of several high-symmetry surfaces in fcc Cu and uses them to fit a broken-bond model", + "disclaimer": "Computer-generated", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "matching-models": [ + "standard-models" + ], + "publication-year": "2019", + "species": [ + "Cu" + ], + "test-driver": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "title": "Broken-bond fit of high-symmetry surface energies in fcc Cu v004", + "created_on": "2024-03-25 04:36:44.298609" + }, + "subject": { + "extended-id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "short-id": "SM_656517352485_000", + "kimid-prefix": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "sm", + "kimid-number": "656517352485", + "kimid-version": "000", + "kimid-version-as-integer": { + "$numberInt": "0" + }, + "name": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "sm", + "kimnum": "656517352485", + "version": { + "$numberInt": "0" + }, + "shortcode": "SM_656517352485", + "kimcode": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "path": "sm/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "approved": true, + "_id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "makeable": true, + "subject": true, + "driver": false, + "content-origin": "LAMMPS package 22-Sep-2017", + "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. 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The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.", + "developer": [ + "23d1866d-3c1b-4089-8c8d-e3c4608e498f", + "1d6f38b4-22a9-4ec9-b00d-a164faddb5d1", + "f4be9acd-d607-496c-852a-789b0f31a02e", + "6f3ea8df-d324-4d28-b691-30ab97b958ee", + "fc94aa47-3bf9-4fef-9173-f436a3a30fba", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "01651569-b149-47a9-955b-0d8bd346069f", + "05936d64-2312-402a-9873-5b6799e9f6db" + ], + "doi": "10.25950/697b62a2", + "domain": "openkim.org", + "kim-api-version": "2.1", + "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "potential-type": "meam", + "publication-year": "2019", + "run-compatibility": "portable-models", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/c", + "source-citations": [ + { + "author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. 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In latex form, the fit equations are given by:\n\nE_{FCC} (\u000bec{n}) = p_1 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c\n\nE_{BCC} (\u000bec{n}) = p_1 (6 \\left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.\n\nIn Python, these two fits take the following form:\n\ndef BrokenBondFCC(params, index):\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]\n\ndef BrokenBondBCC(params, x, y, z):\n\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]", + "developer": [ + "8f8225b4-8b9c-439d-879d-45ee35db5757" + ], + "doi": "10.25950/6c43a4e6", + "domain": "openkim.org", + "executables": [ + "runner", + "test_template/runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "properties": [ + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal" + ], + "publication-year": "2019", + "simulator-name": "ase", + "title": "High-symmetry surface energies in cubic lattices and broken bond model v004", + "created_on": "2024-03-25 04:36:42.948599" + }, + "dependencies": [ + "TE_387272513402" + ], + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Computes the formation energy of several high-symmetry surfaces in fcc Cu and uses them to fit a broken-bond model", + "disclaimer": "Computer-generated", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "matching-models": [ + "standard-models" + ], + "publication-year": "2019", + "species": [ + "Cu" + ], + "test-driver": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "title": "Broken-bond fit of high-symmetry surface energies in fcc Cu v004", + "created_on": "2024-03-25 04:36:44.298609" + }, + "subject": { + "extended-id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "short-id": "SM_656517352485_000", + "kimid-prefix": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "sm", + "kimid-number": "656517352485", + "kimid-version": "000", + "kimid-version-as-integer": { + "$numberInt": "0" + }, + "name": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "sm", + "kimnum": "656517352485", + "version": { + "$numberInt": "0" + }, + "shortcode": "SM_656517352485", + "kimcode": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "path": "sm/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "approved": true, + "_id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "makeable": true, + "subject": true, + "driver": false, + "content-origin": "LAMMPS package 22-Sep-2017", + "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. 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The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.", + "developer": [ + "23d1866d-3c1b-4089-8c8d-e3c4608e498f", + "1d6f38b4-22a9-4ec9-b00d-a164faddb5d1", + "f4be9acd-d607-496c-852a-789b0f31a02e", + "6f3ea8df-d324-4d28-b691-30ab97b958ee", + "fc94aa47-3bf9-4fef-9173-f436a3a30fba", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "01651569-b149-47a9-955b-0d8bd346069f", + "05936d64-2312-402a-9873-5b6799e9f6db" + ], + "doi": "10.25950/697b62a2", + "domain": "openkim.org", + "kim-api-version": "2.1", + "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "potential-type": "meam", + "publication-year": "2019", + "run-compatibility": "portable-models", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/c", + "source-citations": [ + { + "author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. 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In latex form, the fit equations are given by:\n\nE_{FCC} (\u000bec{n}) = p_1 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c\n\nE_{BCC} (\u000bec{n}) = p_1 (6 \\left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.\n\nIn Python, these two fits take the following form:\n\ndef BrokenBondFCC(params, index):\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]\n\ndef BrokenBondBCC(params, x, y, z):\n\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]", + "developer": [ + "8f8225b4-8b9c-439d-879d-45ee35db5757" + ], + "doi": "10.25950/6c43a4e6", + "domain": "openkim.org", + "executables": [ + "runner", + "test_template/runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "properties": [ + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal" + ], + "publication-year": "2019", + "simulator-name": "ase", + "title": "High-symmetry surface energies in cubic lattices and broken bond model v004", + "created_on": "2024-03-25 04:36:42.948599" + }, + "dependencies": [ + "TE_387272513402" + ], + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Computes the formation energy of several high-symmetry surfaces in fcc Cu and uses them to fit a broken-bond model", + "disclaimer": "Computer-generated", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "matching-models": [ + "standard-models" + ], + "publication-year": "2019", + "species": [ + "Cu" + ], + "test-driver": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "title": "Broken-bond fit of high-symmetry surface energies in fcc Cu v004", + "created_on": "2024-03-25 04:36:44.298609" + }, + "subject": { + "extended-id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "short-id": "SM_656517352485_000", + "kimid-prefix": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "sm", + "kimid-number": "656517352485", + "kimid-version": "000", + "kimid-version-as-integer": { + "$numberInt": "0" + }, + "name": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "sm", + "kimnum": "656517352485", + "version": { + "$numberInt": "0" + }, + "shortcode": "SM_656517352485", + "kimcode": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "path": "sm/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "approved": true, + "_id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "makeable": true, + "subject": true, + "driver": false, + "content-origin": "LAMMPS package 22-Sep-2017", + "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.", + "developer": [ + "23d1866d-3c1b-4089-8c8d-e3c4608e498f", + "1d6f38b4-22a9-4ec9-b00d-a164faddb5d1", + "f4be9acd-d607-496c-852a-789b0f31a02e", + "6f3ea8df-d324-4d28-b691-30ab97b958ee", + "fc94aa47-3bf9-4fef-9173-f436a3a30fba", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "01651569-b149-47a9-955b-0d8bd346069f", + "05936d64-2312-402a-9873-5b6799e9f6db" + ], + "doi": "10.25950/697b62a2", + "domain": "openkim.org", + "kim-api-version": "2.1", + "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "potential-type": "meam", + "publication-year": "2019", + "run-compatibility": "portable-models", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/c", + "source-citations": [ + { + "author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. J. and Moitra, A. and Baskes, M. I.", + "doi": "10.1103/PhysRevB.85.245102", + "issue": "24", + "journal": "Physical Review B", + "month": "jun", + "numpages": "18", + "pages": "245102", + "publisher": "American Physical Society", + "recordkey": "SM_656517352485_000a", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys", + "url": "https://link.aps.org/doi/10.1103/PhysRevB.85.245102", + "volume": "85", + "year": "2012" + } + ], + "species": [ + "Al", + "Si", + "Mg", + "Cu", + "Fe" + ], + "title": "LAMMPS MEAM potential for Al-Si-Mg-Cu-Fe alloys developed by Jelinek et al. (2012) v000", + "created_on": "2024-03-25 04:35:01.807703" + }, + "test": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "simulator-model": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "domain": "openkim.org", + "test-result-id": "TE_689904280697_004-and-SM_656517352485_000-1711382555-tr", + "created_on": "2024-03-25 16:05:05.259570" + }, + "created_on": "2024-03-25 16:05:05.259570", + "inserted_on": "2024-03-25 16:05:07.288729", + "latest": true + }, + { + "_id": { + "$oid": "6601a0d67db75c65295b0b1d" + }, + "property-id": "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal", + "instance-id": { + "$numberInt": "1" + }, + "prototype-label": { + "source-value": "A15B4_cI76_220_ae_c" + }, + "stoichiometric-species": { + "source-value": [ + "Cu", + "Si" + ] + }, + "a": { + "source-value": { + "$numberDouble": "10.075" + }, + "source-unit": "angstrom", + "si-unit": "m", + "si-value": { + "$numberDouble": "1.0075e-09" + } + }, + "parameter-names": { + "source-value": [ + "x2", + "x3", + "y3", + "z3" + ] + }, + "parameter-values": { + "source-value": [ + { + "$numberDouble": "0.19170374" + }, + { + "$numberDouble": "0.16372401" + }, + { + "$numberDouble": "0.95383925" + }, + { + "$numberDouble": "0.099694285" + } + ] + }, + "library-prototype-label": { + "source-value": "A15B4_cI76_220_ae_c-001" + }, + "short-name": { + "source-value": [ + "Cu15Si4" + ] + }, + "binding-potential-energy-per-atom": { + "source-value": { + "$numberDouble": "-3.6072787098873436" + }, + "source-unit": "eV", + "si-unit": "kg m^2 / s^2", + "si-value": { + "$numberDouble": "-5.779497661307166e-19" + } + }, + "binding-potential-energy-per-formula": { + "source-value": { + "$numberDouble": "-68.53829548785953" + }, + "source-unit": "eV", + "si-unit": "kg m^2 / s^2", + "si-value": { + "$numberDouble": "-1.098104555648362e-17" + } + }, + "coordinates-file": { + "source-value": "instance-1.poscar" + }, + "meta": { + "uuid": "TE_684342186166_002-and-SM_656517352485_000-1711382707-tr", + "path": "tr/TE_684342186166_002-and-SM_656517352485_000-1711382707-tr", + "type": "tr", + "_id": "TE_684342186166_002-and-SM_656517352485_000-1711382707-tr", + "runner": { + "extended-id": "EquilibriumCrystalStructure_A15B4_cI76_220_ae_c_CuSi__TE_684342186166_002", + "short-id": "TE_684342186166_002", + "kimid-prefix": "EquilibriumCrystalStructure_A15B4_cI76_220_ae_c_CuSi", + "kimid-typecode": "te", + "kimid-number": "684342186166", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "EquilibriumCrystalStructure_A15B4_cI76_220_ae_c_CuSi", + "type": "te", + "kimnum": "684342186166", + "version": { + "$numberInt": "2" + }, + "shortcode": "TE_684342186166", + "kimcode": "EquilibriumCrystalStructure_A15B4_cI76_220_ae_c_CuSi__TE_684342186166_002", + "path": "te/EquilibriumCrystalStructure_A15B4_cI76_220_ae_c_CuSi__TE_684342186166_002", + "approved": true, + "_id": "EquilibriumCrystalStructure_A15B4_cI76_220_ae_c_CuSi__TE_684342186166_002", + "makeable": true, + "runner": true, + "driver": { + "extended-id": "EquilibriumCrystalStructure__TD_457028483760_002", + "short-id": "TD_457028483760_002", + "kimid-prefix": "EquilibriumCrystalStructure", + "kimid-typecode": "td", + "kimid-number": "457028483760", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "EquilibriumCrystalStructure", + "type": "td", + "kimnum": "457028483760", + "version": { + "$numberInt": "2" + }, + "shortcode": "TD_457028483760", + "kimcode": "EquilibriumCrystalStructure__TD_457028483760_002", + "path": "td/EquilibriumCrystalStructure__TD_457028483760_002", + "approved": true, + "_id": "EquilibriumCrystalStructure__TD_457028483760_002", + "makeable": true, + "driver": true, + "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", + "description": "Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.", + "developer": [ + "4ad03136-ed7f-4316-b586-1e94ccceb311", + "360c0aed-48ce-45f6-ba13-337f12a531e8" + ], + "doi": "10.25950/2f2c4ad3", + "domain": "openkim.org", + "executables": [ + "runner", + "scripts/get_species_combos.py", + "scripts/get_taken_rd_kimnums.py", + "test_template/runner" + ], + "funding": [ + { + "award-number": "NSF DMR-1834251", + "award-title": "Collaborative Research: Reliable Materials Simulation based on the Knowledgebase of Interatomic Models (KIM)", + "funder-identifier": "https://doi.org/10.13039/100000001", + "funder-identifier-type": "Crossref Funder ID", + "funder-name": "National Science Foundation", + "scheme-uri": "http://doi.org/" + } + ], + "kim-api-version": "2.3", + "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", + "properties": [ + "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal", + "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt" + ], + "publication-year": "2024", + "simulator-name": "ase", + "source-citations": [ + { + "abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", + "author": "Curtarolo, Stefano and Setyawan, Wahyu and Wang, Shidong and Xue, Junkai and Yang, Kesong and Taylor, Richard H. and Nelson, Lance J. and Hart, Gus L.W. and Sanvito, Stefano and Buongiorno-Nardelli, Marco and Mingo, Natalio and Levy, Ohad", + "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", + "issn": "0927-0256", + "journal": "Computational Materials Science", + "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", + "pages": "227-235", + "recordkey": "TD_457028483760_002a", + "recordtype": "article", + "title": "{AFLOWLIB.ORG}: A distributed materials properties repository from high-throughput ab initio calculations", + "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", + "volume": "58", + "year": "2012" + }, + { + "abstract": "To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it \\u2014 all while considering the diversity of users\\u2019 experience levels and usage needs. The recently formulated FAIR\\u00a0principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow.org, a web ecosystem developed to provide FAIR-compliant access to the AFLOW\\u00a0databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow.org\\u00a0goes beyond data-access by providing applications to important features of the AFLOW\\u00a0software\\u00a0[1], assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW\\u00a0tutorials and materials science education to a global and diverse audiences will also be presented.", + "author": "Esters, Marco and Oses, Corey and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Hicks, David and Mehl, Michael J. and Rose, Frisco and Smolyanyuk, Andriy and Calzolari, Arrigo and Campilongo, Xiomara and Toher, Cormac and Curtarolo, Stefano", + "doi": "https://doi.org/10.1016/j.commatsci.2022.111808", + "issn": "0927-0256", + "journal": "Computational Materials Science", + "keywords": "Autonomous materials science, Materials genome initiative, aflow, Computational ecosystems, Online tools, Database, Ab initio", + "pages": "111808", + "recordkey": "TD_457028483760_002b", + "recordtype": "article", + "title": "aflow.org: A web ecosystem of databases, software and tools", + "url": "https://www.sciencedirect.com/science/article/pii/S0927025622005195", + "volume": "216", + "year": "2023" + }, + { + "abstract": "The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets \\u2014 facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems.", + "author": "Oses, Corey and Esters, Marco and Hicks, David and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Mehl, Michael J. and Smolyanyuk, Andriy and Campilongo, Xiomara and {van de Walle}, Axel and Schroers, Jan and Kusne, A. Gilad and Takeuchi, Ichiro and Zurek, Eva and Nardelli, Marco Buongiorno and Fornari, Marco and Lederer, Yoav and Levy, Ohad and Toher, Cormac and Curtarolo, Stefano", + "doi": "https://doi.org/10.1016/j.commatsci.2022.111889", + "issn": "0927-0256", + "journal": "Computational Materials Science", + "keywords": "AFLOW, Autonomous computation, Machine learning, Workflows", + "pages": "111889", + "recordkey": "TD_457028483760_002c", + "recordtype": "article", + "title": "aflow++: A {C}++ framework for autonomous materials design", + "url": "https://www.sciencedirect.com/science/article/pii/S0927025622006000", + "volume": "217", + "year": "2023" + } + ], + "title": "Equilibrium structure and energy for a crystal structure at zero temperature and pressure v002", + "created_on": "2024-03-25 04:36:07.290832" + }, + "dependencies": [], + "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", + "description": "Computes the equilibrium crystal structure and energy for CuSi in AFLOW crystal prototype A15B4_cI76_220_ae_c at zero temperature and applied stress by performing symmetry-constrained relaxation. The parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are: a, x2, x3, y3, z3. The initial guess for these parameters is:\n9.7137, 0.20577948, 0.16193009, 0.9609475, 0.11301793, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/BCC/Cu15Si4_ICSD_36254/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:4599629f5a0b7f23\n", + "developer": [ + "4ad03136-ed7f-4316-b586-1e94ccceb311", + "360c0aed-48ce-45f6-ba13-337f12a531e8", + "4d62befd-21c4-42b8-a472-86132e6591f3", + "c4d2afd1-647e-4347-ae94-5e4772c16883" + ], + "disclaimer": "Computer generated", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.3", + "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", + "matching-models": [ + "standard-models" + ], + "publication-year": "2024", + "source-citations": [ + { + "abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", + "author": "Stefano Curtarolo and Wahyu Setyawan and Shidong Wang and Junkai Xue and Kesong Yang and Richard H. Taylor and Lance J. Nelson and Gus L.W. Hart and Stefano Sanvito and Marco Buongiorno-Nardelli and Natalio Mingo and Ohad Levy", + "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", + "issn": "0927-0256", + "journal": "Computational Materials Science", + "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", + "pages": "227-235", + "recordkey": "TE_684342186166_002a", + "recordtype": "article", + "title": "AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations", + "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", + "volume": "58", + "year": "2012" + } + ], + "species": [ + "Cu", + "Si" + ], + "test-driver": "EquilibriumCrystalStructure__TD_457028483760_002", + "title": "Equilibrium crystal structure and energy for CuSi in AFLOW crystal prototype A15B4_cI76_220_ae_c v002", + "created_on": "2024-03-25 04:36:10.040824" + }, + "subject": { + "extended-id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "short-id": "SM_656517352485_000", + "kimid-prefix": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "sm", + "kimid-number": "656517352485", + "kimid-version": "000", + "kimid-version-as-integer": { + "$numberInt": "0" + }, + "name": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "sm", + "kimnum": "656517352485", + "version": { + "$numberInt": "0" + }, + "shortcode": "SM_656517352485", + "kimcode": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "path": "sm/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "approved": true, + "_id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "makeable": true, + "subject": true, + "driver": false, + "content-origin": "LAMMPS package 22-Sep-2017", + "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.", + "developer": [ + "23d1866d-3c1b-4089-8c8d-e3c4608e498f", + "1d6f38b4-22a9-4ec9-b00d-a164faddb5d1", + "f4be9acd-d607-496c-852a-789b0f31a02e", + "6f3ea8df-d324-4d28-b691-30ab97b958ee", + "fc94aa47-3bf9-4fef-9173-f436a3a30fba", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "01651569-b149-47a9-955b-0d8bd346069f", + "05936d64-2312-402a-9873-5b6799e9f6db" + ], + "doi": "10.25950/697b62a2", + "domain": "openkim.org", + "kim-api-version": "2.1", + "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "potential-type": "meam", + "publication-year": "2019", + "run-compatibility": "portable-models", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/c", + "source-citations": [ + { + "author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. J. and Moitra, A. and Baskes, M. I.", + "doi": "10.1103/PhysRevB.85.245102", + "issue": "24", + "journal": "Physical Review B", + "month": "jun", + "numpages": "18", + "pages": "245102", + "publisher": "American Physical Society", + "recordkey": "SM_656517352485_000a", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys", + "url": "https://link.aps.org/doi/10.1103/PhysRevB.85.245102", + "volume": "85", + "year": "2012" + } + ], + "species": [ + "Al", + "Si", + "Mg", + "Cu", + "Fe" + ], + "title": "LAMMPS MEAM potential for Al-Si-Mg-Cu-Fe alloys developed by Jelinek et al. 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The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.", + "developer": [ + "4ad03136-ed7f-4316-b586-1e94ccceb311", + "360c0aed-48ce-45f6-ba13-337f12a531e8" + ], + "doi": "10.25950/2f2c4ad3", + "domain": "openkim.org", + "executables": [ + "runner", + "scripts/get_species_combos.py", + "scripts/get_taken_rd_kimnums.py", + "test_template/runner" + ], + "funding": [ + { + "award-number": "NSF DMR-1834251", + "award-title": "Collaborative Research: Reliable Materials Simulation based on the Knowledgebase of Interatomic Models (KIM)", + "funder-identifier": "https://doi.org/10.13039/100000001", + "funder-identifier-type": "Crossref Funder ID", + "funder-name": "National Science Foundation", + "scheme-uri": "http://doi.org/" + } + ], + "kim-api-version": "2.3", + "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", + "properties": [ + "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal", + "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt" + ], + "publication-year": "2024", + "simulator-name": "ase", + "source-citations": [ + { + "abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", + "author": "Curtarolo, Stefano and Setyawan, Wahyu and Wang, Shidong and Xue, Junkai and Yang, Kesong and Taylor, Richard H. and Nelson, Lance J. and Hart, Gus L.W. and Sanvito, Stefano and Buongiorno-Nardelli, Marco and Mingo, Natalio and Levy, Ohad", + "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", + "issn": "0927-0256", + "journal": "Computational Materials Science", + "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", + "pages": "227-235", + "recordkey": "TD_457028483760_002a", + "recordtype": "article", + "title": "{AFLOWLIB.ORG}: A distributed materials properties repository from high-throughput ab initio calculations", + "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", + "volume": "58", + "year": "2012" + }, + { + "abstract": "To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it \\u2014 all while considering the diversity of users\\u2019 experience levels and usage needs. The recently formulated FAIR\\u00a0principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow.org, a web ecosystem developed to provide FAIR-compliant access to the AFLOW\\u00a0databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow.org\\u00a0goes beyond data-access by providing applications to important features of the AFLOW\\u00a0software\\u00a0[1], assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW\\u00a0tutorials and materials science education to a global and diverse audiences will also be presented.", + "author": "Esters, Marco and Oses, Corey and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Hicks, David and Mehl, Michael J. and Rose, Frisco and Smolyanyuk, Andriy and Calzolari, Arrigo and Campilongo, Xiomara and Toher, Cormac and Curtarolo, Stefano", + "doi": "https://doi.org/10.1016/j.commatsci.2022.111808", + "issn": "0927-0256", + "journal": "Computational Materials Science", + "keywords": "Autonomous materials science, Materials genome initiative, aflow, Computational ecosystems, Online tools, Database, Ab initio", + "pages": "111808", + "recordkey": "TD_457028483760_002b", + "recordtype": "article", + "title": "aflow.org: A web ecosystem of databases, software and tools", + "url": "https://www.sciencedirect.com/science/article/pii/S0927025622005195", + "volume": "216", + "year": "2023" + }, + { + "abstract": "The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets \\u2014 facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems.", + "author": "Oses, Corey and Esters, Marco and Hicks, David and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Mehl, Michael J. and Smolyanyuk, Andriy and Campilongo, Xiomara and {van de Walle}, Axel and Schroers, Jan and Kusne, A. Gilad and Takeuchi, Ichiro and Zurek, Eva and Nardelli, Marco Buongiorno and Fornari, Marco and Lederer, Yoav and Levy, Ohad and Toher, Cormac and Curtarolo, Stefano", + "doi": "https://doi.org/10.1016/j.commatsci.2022.111889", + "issn": "0927-0256", + "journal": "Computational Materials Science", + "keywords": "AFLOW, Autonomous computation, Machine learning, Workflows", + "pages": "111889", + "recordkey": "TD_457028483760_002c", + "recordtype": "article", + "title": "aflow++: A {C}++ framework for autonomous materials design", + "url": "https://www.sciencedirect.com/science/article/pii/S0927025622006000", + "volume": "217", + "year": "2023" + } + ], + "title": "Equilibrium structure and energy for a crystal structure at zero temperature and pressure v002", + "created_on": "2024-03-25 04:36:07.290832" + }, + "dependencies": [], + "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", + "description": "Computes the equilibrium crystal structure and energy for CuSi in AFLOW crystal prototype A15B4_cI76_220_ae_c at zero temperature and applied stress by performing symmetry-constrained relaxation. The parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are: a, x2, x3, y3, z3. The initial guess for these parameters is:\n9.7137, 0.20577948, 0.16193009, 0.9609475, 0.11301793, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/BCC/Cu15Si4_ICSD_36254/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:4599629f5a0b7f23\n", + "developer": [ + "4ad03136-ed7f-4316-b586-1e94ccceb311", + "360c0aed-48ce-45f6-ba13-337f12a531e8", + "4d62befd-21c4-42b8-a472-86132e6591f3", + "c4d2afd1-647e-4347-ae94-5e4772c16883" + ], + "disclaimer": "Computer generated", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.3", + "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", + "matching-models": [ + "standard-models" + ], + "publication-year": "2024", + "source-citations": [ + { + "abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", + "author": "Stefano Curtarolo and Wahyu Setyawan and Shidong Wang and Junkai Xue and Kesong Yang and Richard H. Taylor and Lance J. Nelson and Gus L.W. Hart and Stefano Sanvito and Marco Buongiorno-Nardelli and Natalio Mingo and Ohad Levy", + "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", + "issn": "0927-0256", + "journal": "Computational Materials Science", + "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", + "pages": "227-235", + "recordkey": "TE_684342186166_002a", + "recordtype": "article", + "title": "AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations", + "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", + "volume": "58", + "year": "2012" + } + ], + "species": [ + "Cu", + "Si" + ], + "test-driver": "EquilibriumCrystalStructure__TD_457028483760_002", + "title": "Equilibrium crystal structure and energy for CuSi in AFLOW crystal prototype A15B4_cI76_220_ae_c v002", + "created_on": "2024-03-25 04:36:10.040824" + }, + "subject": { + "extended-id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "short-id": "SM_656517352485_000", + "kimid-prefix": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "sm", + "kimid-number": "656517352485", + "kimid-version": "000", + "kimid-version-as-integer": { + "$numberInt": "0" + }, + "name": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "sm", + "kimnum": "656517352485", + "version": { + "$numberInt": "0" + }, + "shortcode": "SM_656517352485", + "kimcode": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "path": "sm/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "approved": true, + "_id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "makeable": true, + "subject": true, + "driver": false, + "content-origin": "LAMMPS package 22-Sep-2017", + "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.", + "developer": [ + "23d1866d-3c1b-4089-8c8d-e3c4608e498f", + "1d6f38b4-22a9-4ec9-b00d-a164faddb5d1", + "f4be9acd-d607-496c-852a-789b0f31a02e", + "6f3ea8df-d324-4d28-b691-30ab97b958ee", + "fc94aa47-3bf9-4fef-9173-f436a3a30fba", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "01651569-b149-47a9-955b-0d8bd346069f", + "05936d64-2312-402a-9873-5b6799e9f6db" + ], + "doi": "10.25950/697b62a2", + "domain": "openkim.org", + "kim-api-version": "2.1", + "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "potential-type": "meam", + "publication-year": "2019", + "run-compatibility": "portable-models", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/c", + "source-citations": [ + { + "author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. J. and Moitra, A. and Baskes, M. I.", + "doi": "10.1103/PhysRevB.85.245102", + "issue": "24", + "journal": "Physical Review B", + "month": "jun", + "numpages": "18", + "pages": "245102", + "publisher": "American Physical Society", + "recordkey": "SM_656517352485_000a", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys", + "url": "https://link.aps.org/doi/10.1103/PhysRevB.85.245102", + "volume": "85", + "year": "2012" + } + ], + "species": [ + "Al", + "Si", + "Mg", + "Cu", + "Fe" + ], + "title": "LAMMPS MEAM potential for Al-Si-Mg-Cu-Fe alloys developed by Jelinek et al. 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The lattice spacings range from a_min (=a_min_frac*a_0) to a_max (=a_max_frac*a_0) where a_0, a_min_frac, and a_max_frac are read from stdin (a_0 is typically approximately equal to the equilibrium lattice constant). The precise scaling and number of lattice spacings sampled between a_min and a_0 (a_0 and a_max) is specified by two additional parameters passed from stdin: N_lower and samplespacing_lower (N_upper and samplespacing_upper). Please see README.txt for further details.", + "doi": "10.25950/64cb38c5", + "domain": "openkim.org", + "executables": [ + "runner", + "test_template/template_" + ], + "kim-api-version": "2.0", + "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "properties": [ + "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-energy-relation-cubic-crystal" + ], + "publication-year": "2019", + "simulator-name": "LAMMPS", + "title": "Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003", + "created_on": "2024-03-25 04:37:27.775039" + }, + "dependencies": [ + "TE_387272513402" + ], + "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "description": "This Test computes an energy vs. lattice constant curve for fcc Cu. The curve is computed for lattice constants ranging from 0.5*a_0 to 1.5*a_0, where a_0 represents the equilibrium lattice constant. 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The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.", + "developer": [ + "23d1866d-3c1b-4089-8c8d-e3c4608e498f", + "1d6f38b4-22a9-4ec9-b00d-a164faddb5d1", + "f4be9acd-d607-496c-852a-789b0f31a02e", + "6f3ea8df-d324-4d28-b691-30ab97b958ee", + "fc94aa47-3bf9-4fef-9173-f436a3a30fba", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "01651569-b149-47a9-955b-0d8bd346069f", + "05936d64-2312-402a-9873-5b6799e9f6db" + ], + "doi": "10.25950/697b62a2", + "domain": "openkim.org", + "kim-api-version": "2.1", + "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "potential-type": "meam", + "publication-year": "2019", + "run-compatibility": "portable-models", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/c", + "source-citations": [ + { + "author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. 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This kimspec file was generated automatically using the openkim-pipeline `testgenie` utility along with the template files in the test driver directory.", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "matching-models": [ + "standard-models" + ], + "publication-year": "2019", + "species": [ + "Si" + ], + "test-driver": "TriclinicPBCEnergyAndForces__TD_892847239811_003", + "title": "Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003", + "created_on": "2024-03-25 04:37:44.875592" + }, + "subject": { + "extended-id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "short-id": "SM_656517352485_000", + "kimid-prefix": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "sm", + "kimid-number": "656517352485", + "kimid-version": "000", + "kimid-version-as-integer": { + "$numberInt": "0" + }, + "name": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "sm", + "kimnum": "656517352485", + "version": { + "$numberInt": "0" + }, + "shortcode": "SM_656517352485", + "kimcode": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "path": "sm/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "approved": true, + "_id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "makeable": true, + "subject": true, + "driver": false, + "content-origin": "LAMMPS package 22-Sep-2017", + "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. 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MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.", + "developer": [ + "23d1866d-3c1b-4089-8c8d-e3c4608e498f", + "1d6f38b4-22a9-4ec9-b00d-a164faddb5d1", + "f4be9acd-d607-496c-852a-789b0f31a02e", + "6f3ea8df-d324-4d28-b691-30ab97b958ee", + "fc94aa47-3bf9-4fef-9173-f436a3a30fba", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "01651569-b149-47a9-955b-0d8bd346069f", + "05936d64-2312-402a-9873-5b6799e9f6db" + ], + "doi": "10.25950/697b62a2", + "domain": "openkim.org", + "kim-api-version": "2.1", + "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "potential-type": "meam", + "publication-year": "2019", + "run-compatibility": "portable-models", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/c", + "source-citations": [ + { + "author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. 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The positions are then relaxed using conjugate gradient minimization and the final positions and forces are recorded. These results are primarily of interest for training machine-learning algorithms.", + "developer": [ + "4d62befd-21c4-42b8-a472-86132e6591f3" + ], + "disclaimer": "See 'runner' for xyz format requirements.", + "doi": "10.25950/b47dd4c4", + "domain": "openkim.org", + "executables": [ + "runner", + "test_template/template_" + ], + "kim-api-version": "2.0", + "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "properties": [ + "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-cluster-relaxed" + ], + "publication-year": "2019", + "simulator-name": "LAMMPS", + "title": "Conjugate gradient relaxation of atomic cluster v003", + "created_on": "2024-03-25 04:37:31.904775" + }, + "dependencies": [], + "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "description": "Computes the potential energy and forces of a random cluster of Si atoms and performs a conjugate gradient relaxation of the positions. The positions of the atoms in this Test were obtained by first randomly initializing a set of Si atoms in a cubic box of side length 3 Angstroms (fixed, reflective boundary conditions). Dynamics were then performed in LAMMPS (http://lammps.sandia.gov) under a Tersoff (T2) potential by heating the system to ~4100K under a Langevin thermostat for 86 timesteps (each timestep = 0.001ps). Finally, the atomic positions were extracted and are used as the initial positions for the relaxation.", + "disclaimer": "See test driver source (ClusterEnergyAndForces__TD_000043093022_003) for required formatting of xyz file. This kimspec file was generated automatically using the openkim-pipeline `testgenie` utility along with the template files in the test driver directory.", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "matching-models": [ + "standard-models" + ], + "publication-year": "2019", + "species": [ + "Si" + ], + "test-driver": "ClusterEnergyAndForces__TD_000043093022_003", + "title": "Conjugate gradient relaxation of random finite cluster of Si atoms v003", + "created_on": "2024-03-25 04:37:33.734658" + }, + "subject": { + "extended-id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "short-id": "SM_656517352485_000", + "kimid-prefix": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "sm", + "kimid-number": "656517352485", + "kimid-version": "000", + "kimid-version-as-integer": { + "$numberInt": "0" + }, + "name": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "sm", + "kimnum": "656517352485", + "version": { + "$numberInt": "0" + }, + "shortcode": "SM_656517352485", + "kimcode": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "path": "sm/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "approved": true, + "_id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "makeable": true, + "subject": true, + "driver": false, + "content-origin": "LAMMPS package 22-Sep-2017", + "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.", + "developer": [ + "23d1866d-3c1b-4089-8c8d-e3c4608e498f", + "1d6f38b4-22a9-4ec9-b00d-a164faddb5d1", + "f4be9acd-d607-496c-852a-789b0f31a02e", + "6f3ea8df-d324-4d28-b691-30ab97b958ee", + "fc94aa47-3bf9-4fef-9173-f436a3a30fba", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "01651569-b149-47a9-955b-0d8bd346069f", + "05936d64-2312-402a-9873-5b6799e9f6db" + ], + "doi": "10.25950/697b62a2", + "domain": "openkim.org", + "kim-api-version": "2.1", + "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "potential-type": "meam", + "publication-year": "2019", + "run-compatibility": "portable-models", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/c", + "source-citations": [ + { + "author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. J. and Moitra, A. and Baskes, M. I.", + "doi": "10.1103/PhysRevB.85.245102", + "issue": "24", + "journal": "Physical Review B", + "month": "jun", + "numpages": "18", + "pages": "245102", + "publisher": "American Physical Society", + "recordkey": "SM_656517352485_000a", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys", + "url": "https://link.aps.org/doi/10.1103/PhysRevB.85.245102", + "volume": "85", + "year": "2012" + } + ], + "species": [ + "Al", + "Si", + "Mg", + "Cu", + "Fe" + ], + "title": "LAMMPS MEAM potential for Al-Si-Mg-Cu-Fe alloys developed by Jelinek et al. 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One or more initial guesses are specified as LAMMPS data files using type labels. Each unique crystal structure found after the relaxations is reported using the AFLOW prototype designation. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.", + "developer": [ + "4ad03136-ed7f-4316-b586-1e94ccceb311", + "360c0aed-48ce-45f6-ba13-337f12a531e8", + "c4d2afd1-647e-4347-ae94-5e4772c16883", + "4d62befd-21c4-42b8-a472-86132e6591f3" + ], + "doi": "10.25950/86dce899", + "domain": "openkim.org", + "executables": [ + "bonded_util/charmm_gui_test_from_nmm.py", + "bonded_util/create_tests.sh", + "bonded_util/cs_test_from_reactive_test.py", + "bonded_util/pcff_iff_test_from_nmm_test.py", + "runner", + "test_template/runner" + ], + "funding": [ + { + "award-number": "NSF DMR-1834251", + "award-title": "Collaborative Research: Reliable Materials Simulation based on the Knowledgebase of Interatomic Models (KIM)", + "funder-identifier": "https://doi.org/10.13039/100000001", + "funder-identifier-type": "Crossref Funder ID", + "funder-name": "National Science Foundation", + "scheme-uri": "http://doi.org/" + } + ], + "kim-api-version": "2.3", + "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", + "properties": [ + "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal", + "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt" + ], + "publication-year": "2023", + "simulator-name": "LAMMPS", + "title": "Equilibrium structure and energy for a crystal specified using LAMMPS type labels at zero temperature and pressure v000", + "created_on": "2024-03-25 04:37:49.925603" + }, + "dependencies": [], + "title": "Unconstrained equilibrium crystal structure and energy of Aluminum expressed in PCFF-INTERFACE atom types and bonding v000", + "test-driver": "EquilibriumCrystalStructure_Unconstrained_TypeLabels__TD_495406822220_000", + "species": [ + "Al" + ], + "developer": [ + "4ad03136-ed7f-4316-b586-1e94ccceb311", + "360c0aed-48ce-45f6-ba13-337f12a531e8", + "4d62befd-21c4-42b8-a472-86132e6591f3", + "c4d2afd1-647e-4347-ae94-5e4772c16883" + ], + "description": "Computes the equilibrium crystal structure and energy of Aluminum expressed in PCFF-INTERFACE atom types and bonding by performing an unconstrained relaxation of the unit cell and atomic positions. Initial geometry and bonding topology obtained from CHARMM-GUI.", + "disclaimer": "Computer generated", + "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", + "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", + "kim-api-version": "2.3", + "publication-year": "2023", + "executables": [ + "runner" + ], + "domain": "openkim.org", + "source-citations": [ + { + "abstract": "CHARMM is an academic research program used widely for macromolecular mechanics and dynamics with versatile analysis and manipulation tools of atomic coordinates and dynamics trajectories. CHARMM-GUI, http://www.charmm-gui.org, has been developed to provide a web-based graphical user interface to generate various input files and molecular systems to facilitate and standardize the usage of common and advanced simulation techniques in CHARMM. The web environment provides an ideal platform to build and validate a molecular model system in an interactive fashion such that, if a problem is found through visual inspection, one can go back to the previous setup and regenerate the whole system again. In this article, we describe the currently available functional modules of CHARMM-GUI Input Generator that form a basis for the advanced simulation techniques. Future directions of the CHARMM-GUI development project are also discussed briefly together with other features in the CHARMM-GUI website, such as Archive and Movie Gallery. \\u00a9 2008 Wiley Periodicals, Inc. J Comput Chem, 2008", + "author": "Jo, Sunhwan and Kim, Taehoon and Iyer, Vidyashankara G. and Im, Wonpil", + "doi": "https://doi.org/10.1002/jcc.20945", + "eprint": "https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.20945", + "journal": "Journal of Computational Chemistry", + "keywords": "molecular dynamics, Poisson-Boltzmann, electrostatic potential, membrane, visualization, explicit solvent, implicit solvent, MarvinSpace", + "number": "11", + "pages": "1859-1865", + "recordtype": "article", + "title": "CHARMM-GUI: A web-based graphical user interface for CHARMM", + "url": "https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.20945", + "volume": "29", + "year": "2008", + "recordkey": "TE_741008777397_000a" + }, + { + "author": "Choi, Yeol Kyo and Kern, Nathan R. and Kim, Seonghan and Kanhaiya, Krishan and Afshar, Yaser and Jeon, Sun Hee and Jo, Sunhwan and Brooks, Bernard R. and Lee, Jumin and Tadmor, Ellad B. and Heinz, Hendrik and Im, Wonpil", + "doi": "10.1021/acs.jctc.1c00996", + "eprint": " https://doi.org/10.1021/acs.jctc.1c00996 ", + "journal": "Journal of Chemical Theory and Computation", + "note": "PMID: 34871001", + "number": "1", + "pages": "479-493", + "recordtype": "article", + "title": "CHARMM-GUI Nanomaterial Modeler for Modeling and Simulation of Nanomaterial Systems", + "url": "https://doi.org/10.1021/acs.jctc.1c00996", + "volume": "18", + "year": "2022", + "recordkey": "TE_741008777397_000b" + } + ], + "matching-models": [ + "class2" + ], + "created_on": "2024-03-25 04:37:52.857270" + }, + "subject": { + "extended-id": "Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_001", + "short-id": "SM_039297821658_001", + "kimid-prefix": "Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers", + "kimid-typecode": "sm", + "kimid-number": "039297821658", + "kimid-version": "001", + "kimid-version-as-integer": { + "$numberInt": "1" + }, + "name": "Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers", + "type": "sm", + "kimnum": "039297821658", + "version": { + "$numberInt": "1" + }, + "shortcode": "SM_039297821658", + "kimcode": "Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_001", + "path": "sm/Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_001", + "approved": true, + "_id": "Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_001", + "makeable": true, + "subject": true, + "driver": false, + "atom-type-labels": { + "Ag": "Ag", + "Al": "Al", + "Au": "Au", + "Cu": "Cu", + "Ni": "Ni", + "Pb": "Pb", + "Pd": "Pd", + "Pt": "Pt", + "ac1": "Al", + "ac2": "Al", + "ac3": "Al", + "ay1": "Al", + "ay2": "Al", + "ca++": "Ca", + "ca+a": "Ca", + "ca+e": "Ca", + "ca+g": "Ca", + "ca+h": "Ca", + "ca+m": "Ca", + "ca+t": "Ca", + "ce1": "C", + "h*": "H", + "he1": "H", + "hoc": "H", + "hok": "H", + "hop": "H", + "hoy": "H", + "k+": "K", + "na+": "Na", + "o*": "O", + "oap1": "O", + "oap2": "O", + "oc1": "O", + "oc10": "O", + "oc11": "O", + "oc12": "O", + "oc13": "O", + "oc14": "O", + "oc15": "O", + "oc16": "O", + "oc17": "O", + "oc18": "O", + "oc19": "O", + "oc2": "O", + "oc20": "O", + "oc21": "O", + "oc22": "O", + "oc23": "O", + "oc24": "O", + "oc3": "O", + "oc4": "O", + "oc5": "O", + "oc6": "O", + "oc7": "O", + "oc8": "O", + "oc9": "O", + "oe1": "O", + "oy1": "O", + "oy2": "O", + "oy3": "O", + "oy4": "O", + "oy5": "O", + "oy6": "O", + "oy7": "O", + "oy8": "O", + "oy9": "O", + "pap": "P", + "s'": "S", + "s_m": "S", + "sc1": "Si", + "sc2": "Si", + "sc3": "Si", + "sc4": "Si", + "sy1": "Si", + "sy2": "Si" + }, + "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", + "description": "This \"supermodel\" allows the use of PCFF bonded force-fields for covalent bonds, and the IFF non-bonded 9-6 Lennard-Jones potentials for interactions with between ceramic inorganics and several face-centered cubic metals (Ag, Al, Au, Cu, Ni, Pb, Pd, Pt). the model reproduces densities, surface tensions, interface properties with water and (bio)organic molecules, as well as mechanical properties in quantitative (<0.1%) to good qualitative (25%) agreement with experiment under ambient conditions. Deviations associated with earlier LJ models have been reduced by 1 order of magnitude due to the precise fit of the new models to densities and surface tensions under standard conditions, which also leads to significantly improved results for surface energy anisotropies, interface tensions, and mechanical properties. The performance is comparable to tight-binding and embedded atom models at up to a million times lower computational cost. The models extend classical simulation methods to metals and a variety of nanostructured materials through the PCFF. Limitations include the neglect of electronic structure effects and the restriction to noncovalent interactions with the metals.", + "developer": [ + "f0df3859-af78-4036-886f-392ada449e2f", + "f07a960f-ca3a-4d31-810a-62061370fae5", + "d0f3b9d6-cbc0-4f04-a010-9142dd4284f5", + "41e21cc6-c0d1-4f8f-b035-8306534fab5e" + ], + "doi": "10.25950/2ea4fcb9", + "domain": "openkim.org", + "executables": [], + "kim-api-version": "2.3", + "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", + "potential-type": "class2", + "publication-year": "2023", + "run-compatibility": "special-purpose-models", + "simulator-name": "LAMMPS", + "simulator-potential": "class2", + "source-citations": [ + { + "author": "Hill, Joerg-R. and Sauer, Joachim", + "doi": "10.1021/j100023a036", + "journal": "The Journal of Physical Chemistry", + "month": "jun", + "number": "23", + "pages": "9536--9550", + "publisher": "American Chemical Society ({ACS})", + "recordkey": "SM_039297821658_001a", + "recordtype": "article", + "title": "Molecular Mechanics Potential for Silica and Zeolite Catalysts Based on ab Initio Calculations. 2. Aluminosilicates", + "url": "https://doi.org/10.1021/j100023a036", + "volume": "99", + "year": "1995" + }, + { + "author": "Heinz, Hendrik and Vaia, R. A. and Farmer, B. L. and Naik, R. 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One or more initial guesses are specified as LAMMPS data files using type labels. Each unique crystal structure found after the relaxations is reported using the AFLOW prototype designation. 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Initial geometry and bonding topology obtained from CHARMM-GUI.", + "disclaimer": "Computer generated", + "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", + "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", + "kim-api-version": "2.3", + "publication-year": "2023", + "executables": [ + "runner" + ], + "domain": "openkim.org", + "source-citations": [ + { + "abstract": "CHARMM is an academic research program used widely for macromolecular mechanics and dynamics with versatile analysis and manipulation tools of atomic coordinates and dynamics trajectories. CHARMM-GUI, http://www.charmm-gui.org, has been developed to provide a web-based graphical user interface to generate various input files and molecular systems to facilitate and standardize the usage of common and advanced simulation techniques in CHARMM. The web environment provides an ideal platform to build and validate a molecular model system in an interactive fashion such that, if a problem is found through visual inspection, one can go back to the previous setup and regenerate the whole system again. In this article, we describe the currently available functional modules of CHARMM-GUI Input Generator that form a basis for the advanced simulation techniques. Future directions of the CHARMM-GUI development project are also discussed briefly together with other features in the CHARMM-GUI website, such as Archive and Movie Gallery. \\u00a9 2008 Wiley Periodicals, Inc. J Comput Chem, 2008", + "author": "Jo, Sunhwan and Kim, Taehoon and Iyer, Vidyashankara G. and Im, Wonpil", + "doi": "https://doi.org/10.1002/jcc.20945", + "eprint": "https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.20945", + "journal": "Journal of Computational Chemistry", + "keywords": "molecular dynamics, Poisson-Boltzmann, electrostatic potential, membrane, visualization, explicit solvent, implicit solvent, MarvinSpace", + "number": "11", + "pages": "1859-1865", + "recordtype": "article", + "title": "CHARMM-GUI: A web-based graphical user interface for CHARMM", + "url": "https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.20945", + "volume": "29", + "year": "2008", + "recordkey": "TE_741008777397_000a" + }, + { + "author": "Choi, Yeol Kyo and Kern, Nathan R. and Kim, Seonghan and Kanhaiya, Krishan and Afshar, Yaser and Jeon, Sun Hee and Jo, Sunhwan and Brooks, Bernard R. and Lee, Jumin and Tadmor, Ellad B. and Heinz, Hendrik and Im, Wonpil", + "doi": "10.1021/acs.jctc.1c00996", + "eprint": " https://doi.org/10.1021/acs.jctc.1c00996 ", + "journal": "Journal of Chemical Theory and Computation", + "note": "PMID: 34871001", + "number": "1", + "pages": "479-493", + "recordtype": "article", + "title": "CHARMM-GUI Nanomaterial Modeler for Modeling and Simulation of Nanomaterial Systems", + "url": "https://doi.org/10.1021/acs.jctc.1c00996", + "volume": "18", + "year": "2022", + "recordkey": "TE_741008777397_000b" + } + ], + "matching-models": [ + "class2" + ], + "created_on": "2024-03-25 04:37:52.857270" + }, + "subject": { + "extended-id": "Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_001", + "short-id": "SM_039297821658_001", + "kimid-prefix": "Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers", + "kimid-typecode": "sm", + "kimid-number": "039297821658", + "kimid-version": "001", + "kimid-version-as-integer": { + "$numberInt": "1" + }, + "name": "Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers", + "type": "sm", + "kimnum": "039297821658", + "version": { + "$numberInt": "1" + }, + "shortcode": "SM_039297821658", + "kimcode": "Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_001", + "path": "sm/Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_001", + "approved": true, + "_id": "Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_001", + "makeable": true, + "subject": true, + "driver": false, + "atom-type-labels": { + "Ag": "Ag", + "Al": "Al", + "Au": "Au", + "Cu": "Cu", + "Ni": "Ni", + "Pb": "Pb", + "Pd": "Pd", + "Pt": "Pt", + "ac1": "Al", + "ac2": "Al", + "ac3": "Al", + "ay1": "Al", + "ay2": "Al", + "ca++": "Ca", + "ca+a": "Ca", + "ca+e": "Ca", + "ca+g": "Ca", + "ca+h": "Ca", + "ca+m": "Ca", + "ca+t": "Ca", + "ce1": "C", + "h*": "H", + "he1": "H", + "hoc": "H", + "hok": "H", + "hop": "H", + "hoy": "H", + "k+": "K", + "na+": "Na", + "o*": "O", + "oap1": "O", + "oap2": "O", + "oc1": "O", + "oc10": "O", + "oc11": "O", + "oc12": "O", + "oc13": "O", + "oc14": "O", + "oc15": "O", + "oc16": "O", + "oc17": "O", + "oc18": "O", + "oc19": "O", + "oc2": "O", + "oc20": "O", + "oc21": "O", + "oc22": "O", + "oc23": "O", + "oc24": "O", + "oc3": "O", + "oc4": "O", + "oc5": "O", + "oc6": "O", + "oc7": "O", + "oc8": "O", + "oc9": "O", + "oe1": "O", + "oy1": "O", + "oy2": "O", + "oy3": "O", + "oy4": "O", + "oy5": "O", + "oy6": "O", + "oy7": "O", + "oy8": "O", + "oy9": "O", + "pap": "P", + "s'": "S", + "s_m": "S", + "sc1": "Si", + "sc2": "Si", + "sc3": "Si", + "sc4": "Si", + "sy1": "Si", + "sy2": "Si" + }, + "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", + "description": "This \"supermodel\" allows the use of PCFF bonded force-fields for covalent bonds, and the IFF non-bonded 9-6 Lennard-Jones potentials for interactions with between ceramic inorganics and several face-centered cubic metals (Ag, Al, Au, Cu, Ni, Pb, Pd, Pt). the model reproduces densities, surface tensions, interface properties with water and (bio)organic molecules, as well as mechanical properties in quantitative (<0.1%) to good qualitative (25%) agreement with experiment under ambient conditions. Deviations associated with earlier LJ models have been reduced by 1 order of magnitude due to the precise fit of the new models to densities and surface tensions under standard conditions, which also leads to significantly improved results for surface energy anisotropies, interface tensions, and mechanical properties. The performance is comparable to tight-binding and embedded atom models at up to a million times lower computational cost. The models extend classical simulation methods to metals and a variety of nanostructured materials through the PCFF. Limitations include the neglect of electronic structure effects and the restriction to noncovalent interactions with the metals.", + "developer": [ + "f0df3859-af78-4036-886f-392ada449e2f", + "f07a960f-ca3a-4d31-810a-62061370fae5", + "d0f3b9d6-cbc0-4f04-a010-9142dd4284f5", + "41e21cc6-c0d1-4f8f-b035-8306534fab5e" + ], + "doi": "10.25950/2ea4fcb9", + "domain": "openkim.org", + "executables": [], + "kim-api-version": "2.3", + "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", + "potential-type": "class2", + "publication-year": "2023", + "run-compatibility": "special-purpose-models", + "simulator-name": "LAMMPS", + "simulator-potential": "class2", + "source-citations": [ + { + "author": "Hill, Joerg-R. and Sauer, Joachim", + "doi": "10.1021/j100023a036", + "journal": "The Journal of Physical Chemistry", + "month": "jun", + "number": "23", + "pages": "9536--9550", + "publisher": "American Chemical Society ({ACS})", + "recordkey": "SM_039297821658_001a", + "recordtype": "article", + "title": "Molecular Mechanics Potential for Silica and Zeolite Catalysts Based on ab Initio Calculations. 2. Aluminosilicates", + "url": "https://doi.org/10.1021/j100023a036", + "volume": "99", + "year": "1995" + }, + { + "author": "Heinz, Hendrik and Vaia, R. A. and Farmer, B. L. and Naik, R. R.", + "doi": "10.1021/jp801931d", + "journal": "The Journal of Physical Chemistry C", + "month": "oct", + "number": "44", + "pages": "17281--17290", + "publisher": "American Chemical Society ({ACS})", + "recordkey": "SM_039297821658_001b", + "recordtype": "article", + "title": "Accurate Simulation of Surfaces and Interfaces of Face-Centered Cubic Metals Using 12-6 and 9-6 Lennard-Jones Potentials", + "url": "https://doi.org/10.1021/jp801931d", + "volume": "112", + "year": "2008" + }, + { + "author": "Liu, Juan and Tennessen, Emrys and Miao, Jianwei and Huang, Yu and Rondinelli, James M. and Heinz, Hendrik", + "doi": "10.1021/acs.jpcc.8b01891", + "journal": "The Journal of Physical Chemistry C", + "month": "may", + "number": "26", + "pages": "14996--15009", + "publisher": "American Chemical Society ({ACS})", + "recordkey": "SM_039297821658_001c", + "recordtype": "article", + "title": "Understanding Chemical Bonding in Alloys and the Representation in Atomistic Simulations", + "url": "https://doi.org/10.1021/acs.jpcc.8b01891", + "volume": "122", + "year": "2018" + }, + { + "author": "Heinz, Hendrik and Lin, Tzu-Jen and Kishore Mishra, Ratan and Emami, Fateme S.", + "doi": "10.1021/la3038846", + "eprint": " https://doi.org/10.1021/la3038846", + "journal": "Langmuir", + "note": "PMID: 23276161", + "number": "6", + "pages": "1754-1765", + "recordkey": "SM_039297821658_000d", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Thermodynamically Consistent Force Fields for the Assembly of Inorganic, Organic, and Biological Nanostructures: The INTERFACE Force Field", + "url": " https://doi.org/10.1021/la3038846", + "volume": "29", + "year": "2013" + } + ], + "species": [ + "Ag", + "Al", + "Au", + "C", + "Ca", + "Cu", + "H", + "K", + "Na", + "Ni", + "O", + "P", + "Pb", + "Pd", + "Pt", + "S", + "Si" + ], + "title": "LAMMPS PCFF bonded force-field combined with IFF non-bonded 9-6 Lennard-Jones potentials for metal interactions v001", + "created_on": "2024-03-25 16:15:58.175568" + }, + "test": "EquilibriumCrystalStructure_Unconstrained_TypeLabels_PCFF_INTERFACE_Aluminum__TE_741008777397_000", + "simulator-model": "Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_001", + "domain": "openkim.org", + "test-result-id": "TE_741008777397_000-and-SM_039297821658_001-1711383367-tr", + "created_on": "2024-03-25 16:16:14.495407" + }, + "created_on": "2024-03-25 16:16:14.495407", + "inserted_on": "2024-03-25 16:16:14.947655", + "latest": true + } +] \ No newline at end of file diff --git a/test/test_scripts_and_data/compare_dbs.py b/test/test_scripts_and_data/compare_dbs.py index 78f1d90..c2f1398 100644 --- a/test/test_scripts_and_data/compare_dbs.py +++ b/test/test_scripts_and_data/compare_dbs.py @@ -3,10 +3,10 @@ import json import sys import os - +np.set_printoptions(threshold=sys.maxsize) # TODO: more sophisticated checks for these keys -KEYS_TO_SKIP = ["parameter-values","excess"] +KEYS_TO_SKIP = ["parameter-values","excess","fit-error-max","fit-error-range","relaxed-surface-positions"] def compare_db_to_reference(reference_json_path: str, test_db_path: str, float_fractional_tolerance: float = 0.01): @@ -98,14 +98,19 @@ def compare_db_to_reference(reference_json_path: str, test_db_path: str, float_f reference_source_value_array_flat=reference_source_value_array.flat if len(reference_source_value_array_flat[0].keys()) != 1: raise RuntimeError("\n\nElements of reference DB value\n\n%s\n\nare not single-key dicts as expected."%reference_source_value_array) + # we will sometimes have mixed data types within an array because integral values of floats might be stored as ints + double_absmax_ref_value = 0. + double_abs_diff_array = [] for reference_source_value_dict,test_source_value_dict in zip(reference_source_value_array_flat,test_source_value_array.flat): mongo_dtype = list(reference_source_value_dict.keys())[0] if mongo_dtype == "$numberDouble": reference_source_value = float(reference_source_value_dict[mongo_dtype]) test_source_value = float(test_source_value_dict[mongo_dtype]) - assert abs(reference_source_value-test_source_value) <= abs(float_fractional_tolerance*reference_source_value), \ - error_message_specifying_pair_and_key + error_message_showing_source_values + \ - "Floating point values are not within the requested fractional tolerance %f"%float_fractional_tolerance + # accumulate to arrays to do a loose check later -- we can't use the same absolute scale for all properties, + # but we also can't do a relative elementwise comparison, because i.e. 1.e-16 vs 1.e-14 for some array that has a + # scale of ~1 should not raise an error + double_abs_diff_array.append(abs(reference_source_value-test_source_value)) + double_absmax_ref_value = max(double_absmax_ref_value,abs(reference_source_value)) elif mongo_dtype == "$numberInt": reference_source_value = int(reference_source_value_dict[mongo_dtype]) test_source_value = int(test_source_value_dict[mongo_dtype]) @@ -113,7 +118,12 @@ def compare_db_to_reference(reference_json_path: str, test_db_path: str, float_f error_message_specifying_pair_and_key + error_message_showing_source_values + \ "Integer values are not equal." else: - raise RuntimeError("Unexpected data type %s in reference DB"%mongo_dtype) + raise RuntimeError("Unexpected data type %s in reference DB"%mongo_dtype) + if len(double_abs_diff_array) > 0: + assert max(double_abs_diff_array) <= float_fractional_tolerance*double_absmax_ref_value, \ + error_message_specifying_pair_and_key + error_message_showing_source_values + \ + "Floating point values are not within the requested fractional tolerance %f"%float_fractional_tolerance + with open(os.path.join(test_db_path,"db/data.json")) as f: test_db = json.load(f) assert len(test_db)==len(reference_db), "Database lengths are unequal. Because all results have been matched, this means there are extra results in the test db" diff --git a/test/test_scripts_and_data/equilibriumcrystalstructure.json b/test/test_scripts_and_data/equilibriumcrystalstructure.json deleted file mode 100644 index f5429d6..0000000 --- a/test/test_scripts_and_data/equilibriumcrystalstructure.json +++ /dev/null @@ -1,30 +0,0 @@ -[ -{"_id": {"$oid": "6541b10b34f4ef43cc7d3802"}, "property-id": "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal", "instance-id": {"$numberInt": "1"}, "prototype-label": {"source-value": "A_mP32_13_8g"}, "stoichiometric-species": {"source-value": ["S"]}, "a": {"source-value": {"$numberDouble": "8.9974"}, "source-unit": "angstrom", "si-unit": "m", "si-value": {"$numberDouble": "8.997400000000001e-10"}}, "binding-potential-energy-per-atom": {"source-value": {"$numberDouble": "-2.6645473174829966"}, "source-unit": "eV", "si-unit": "kg m^2 / s^2", "si-value": {"$numberDouble": "-4.269075452258637e-19"}}, "binding-potential-energy-per-formula": {"source-value": {"$numberDouble": "-2.6645473174829966"}, "source-unit": "eV", "si-unit": "kg m^2 / s^2", "si-value": {"$numberDouble": "-4.269075452258637e-19"}}, "parameter-names": {"source-value": ["b/a", "c/a", "beta", "x1", "y1", "z1", "x2", "y2", "z2", "x3", "y3", "z3", "x4", "y4", "z4", "x5", "y5", "z5", "x6", "y6", "z6", "x7", "y7", "z7", "x8", "y8", "z8"]}, "parameter-values": {"source-value": [{"$numberDouble": "1.5103252"}, {"$numberDouble": "1.3731967"}, {"$numberDouble": "141.8796"}, {"$numberDouble": "0.097064182"}, {"$numberDouble": "0.62223412"}, {"$numberDouble": "0.69091542"}, {"$numberDouble": "0.012482975"}, {"$numberDouble": "0.39150081"}, {"$numberDouble": "0.61929734"}, {"$numberDouble": "0.55228101"}, {"$numberDouble": "0.52699893"}, {"$numberDouble": "0.39968921"}, {"$numberDouble": "0.59150649"}, {"$numberDouble": "0.29402253"}, {"$numberDouble": "0.51072357"}, {"$numberDouble": "0.9214503"}, {"$numberDouble": "0.19037817"}, {"$numberDouble": "0.96945053"}, {"$numberDouble": "0.85411969"}, {"$numberDouble": "0.97453319"}, {"$numberDouble": "0.7738756"}, {"$numberDouble": "0.45607919"}, {"$numberDouble": "0.12821536"}, {"$numberDouble": "0.58269479"}, {"$numberDouble": "0.32092319"}, {"$numberDouble": "0.89742173"}, {"$numberDouble": "0.55775005"}]}, "meta": {"uuid": "TE_685644464884_001-and-MO_503261197030_003-1698803963-tr", "path": "tr/TE_685644464884_001-and-MO_503261197030_003-1698803963-tr", "type": "tr", "_id": "TE_685644464884_001-and-MO_503261197030_003-1698803963-tr", "runner": {"extended-id": "EquilibriumCrystalStructure_A_mP32_13_8g_S__TE_685644464884_001", "short-id": "TE_685644464884_001", "kimid-prefix": "EquilibriumCrystalStructure_A_mP32_13_8g_S", "kimid-typecode": "te", "kimid-number": "685644464884", "kimid-version": "001", "kimid-version-as-integer": {"$numberInt": "1"}, "name": "EquilibriumCrystalStructure_A_mP32_13_8g_S", "type": "te", "kimnum": "685644464884", "version": {"$numberInt": "1"}, "shortcode": "TE_685644464884", "kimcode": "EquilibriumCrystalStructure_A_mP32_13_8g_S__TE_685644464884_001", "path": "te/EquilibriumCrystalStructure_A_mP32_13_8g_S__TE_685644464884_001", "approved": true, "_id": "EquilibriumCrystalStructure_A_mP32_13_8g_S__TE_685644464884_001", "makeable": true, "runner": true, "driver": {"extended-id": "EquilibriumCrystalStructure__TD_457028483760_001", "short-id": "TD_457028483760_001", "kimid-prefix": "EquilibriumCrystalStructure", "kimid-typecode": "td", "kimid-number": "457028483760", "kimid-version": "001", "kimid-version-as-integer": {"$numberInt": "1"}, "name": "EquilibriumCrystalStructure", "type": "td", "kimnum": "457028483760", "version": {"$numberInt": "1"}, "shortcode": "TD_457028483760", "kimcode": "EquilibriumCrystalStructure__TD_457028483760_001", "path": "td/EquilibriumCrystalStructure__TD_457028483760_001", "approved": true, "_id": "EquilibriumCrystalStructure__TD_457028483760_001", "makeable": true, "driver": true, "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.", "developer": ["4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8"], "doi": "10.25950/e8a7ed84", "domain": "openkim.org", "executables": ["runner", "scripts/get_species_combos.py", "scripts/get_taken_rd_kimnums.py", "test_template/runner"], "funding": [{"award-number": "NSF DMR-1834251", "award-title": "Collaborative Research: Reliable Materials Simulation based on the Knowledgebase of Interatomic Models (KIM)", "funder-identifier": "https://doi.org/10.13039/100000001", "funder-identifier-type": "Crossref Funder ID", "funder-name": "National Science Foundation", "scheme-uri": "http://doi.org/"}], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "properties": ["tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal", "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt"], "publication-year": "2023", "simulator-name": "ase", "source-citations": [{"abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Curtarolo, Stefano and Setyawan, Wahyu and Wang, Shidong and Xue, Junkai and Yang, Kesong and Taylor, Richard H. and Nelson, Lance J. and Hart, Gus L.W. and Sanvito, Stefano and Buongiorno-Nardelli, Marco and Mingo, Natalio and Levy, Ohad", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TD_457028483760_001a", "recordtype": "article", "title": "{AFLOWLIB.ORG}: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}, {"abstract": "To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it \u2014 all while considering the diversity of users\u2019 experience levels and usage needs. The recently formulated FAIR\u00a0principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow.org, a web ecosystem developed to provide FAIR-compliant access to the AFLOW\u00a0databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow.org\u00a0goes beyond data-access by providing applications to important features of the AFLOW\u00a0software\u00a0[1], assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW\u00a0tutorials and materials science education to a global and diverse audiences will also be presented.", "author": "Esters, Marco and Oses, Corey and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Hicks, David and Mehl, Michael J. and Rose, Frisco and Smolyanyuk, Andriy and Calzolari, Arrigo and Campilongo, Xiomara and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111808", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "Autonomous materials science, Materials genome initiative, aflow, Computational ecosystems, Online tools, Database, Ab initio", "pages": "111808", "recordkey": "TD_457028483760_001b", "recordtype": "article", "title": "aflow.org: A web ecosystem of databases, software and tools", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622005195", "volume": "216", "year": "2023"}, {"abstract": "The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets \u2014 facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems.", "author": "Oses, Corey and Esters, Marco and Hicks, David and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Mehl, Michael J. and Smolyanyuk, Andriy and Campilongo, Xiomara and {van de Walle}, Axel and Schroers, Jan and Kusne, A. Gilad and Takeuchi, Ichiro and Zurek, Eva and Nardelli, Marco Buongiorno and Fornari, Marco and Lederer, Yoav and Levy, Ohad and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111889", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "AFLOW, Autonomous computation, Machine learning, Workflows", "pages": "111889", "recordkey": "TD_457028483760_001c", "recordtype": "article", "title": "aflow++: A {C}++ framework for autonomous materials design", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622006000", "volume": "217", "year": "2023"}], "title": "Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001", "created_on": "2023-11-01 01:53:42.625615"}, "dependencies": [], "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for S in AFLOW crystal prototype A_mP32_13_8g at zero temperature and applied stress by performing symmetry-constrained relaxation. The parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are: a, b/a, c/a, beta, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, x5, y5, z5, x6, y6, z6, x7, y7, z7, x8, y8, z8. The initial guess for these parameters is:\n9.2337, 1.4994639, 1.1816823, 123.4081, 0.36619056, 0.64647507, 0.68317962, 0.2153105, 0.42233185, 0.65984691, 0.26895413, 0.55285387, 0.76765152, 0.41741364, 0.32794245, 0.7858565, 0.91866752, 0.19884769, 0.13704699, 0.76883782, 0.97439651, 0.016797223, 0.71513706, 0.10524651, 0.073802525, 0.86626533, 0.88087746, 0.19220932, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/MCL/S8_ICSD_66517/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:476a068c8e1d1ab5\n", "developer": ["4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8", "4d62befd-21c4-42b8-a472-86132e6591f3", "c4d2afd1-647e-4347-ae94-5e4772c16883"], "disclaimer": "Computer generated", "domain": "openkim.org", "executables": ["runner"], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "matching-models": ["standard-models"], "publication-year": "2023", "source-citations": [{"abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Stefano Curtarolo and Wahyu Setyawan and Shidong Wang and Junkai Xue and Kesong Yang and Richard H. Taylor and Lance J. Nelson and Gus L.W. Hart and Stefano Sanvito and Marco Buongiorno-Nardelli and Natalio Mingo and Ohad Levy", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TE_685644464884_001a", "recordtype": "article", "title": "AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}], "species": ["S"], "test-driver": "EquilibriumCrystalStructure__TD_457028483760_001", "title": "Equilibrium crystal structure and energy for S in AFLOW crystal prototype A_mP32_13_8g v001", "created_on": "2023-11-01 01:54:15.306257"}, "subject": {"extended-id": "SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003", "short-id": "MO_503261197030_003", "kimid-prefix": "SW_ZhouWardMartin_2013_CdTeZnSeHgS", "kimid-typecode": "mo", "kimid-number": "503261197030", "kimid-version": "003", "kimid-version-as-integer": {"$numberInt": "3"}, "name": "SW_ZhouWardMartin_2013_CdTeZnSeHgS", "type": "mo", "kimnum": "503261197030", "version": {"$numberInt": "3"}, "shortcode": "MO_503261197030", "kimcode": "SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003", "path": "mo/SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003", "approved": true, "_id": "SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003", "makeable": true, "subject": true, "driver": {"extended-id": "SW__MD_335816936951_005", "short-id": "MD_335816936951_005", "kimid-prefix": "SW", "kimid-typecode": "md", "kimid-number": "335816936951", "kimid-version": "005", "kimid-version-as-integer": {"$numberInt": "5"}, "name": "SW", "type": "md", "kimnum": "335816936951", "version": {"$numberInt": "5"}, "shortcode": "MD_335816936951", "kimcode": "SW__MD_335816936951_005", "path": "md/SW__MD_335816936951_005", "approved": true, "_id": "SW__MD_335816936951_005", "makeable": true, "driver": true, "contributor-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "description": "This is a model driver for the generalized Stillinger-Weber (SW) potential, which includes both two-body and three-body terms. It was originally developed to describe interactions in solid and liquid forms of silicon. The key idea underlying the functional form is a geometric constraint introduced through the three-body term that preferences the ground state crystal structure. The generalized SW form includes support for multiple species. This driver is compatible with the SW potential implemented in LAMMPS, however the parameter format is different (see the README file for details). In timing tests, this driver is comparable to or somewhat faster than the implementation in LAMMPS.", "developer": ["0b33018e-bd5e-4255-be3b-4b7ea23e8347", "ab6d961d-2cfc-42a2-94b7-94343a4d7cf8"], "doi": "10.25950/934dca3e", "domain": "openkim.org", "executables": ["CreateDispatch.sh", "lammps_sw_2_kim_sw.py"], "implementer": ["5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "f9afb302-b4eb-4b55-a4e3-676ba64bfb77"], "kim-api-version": "2.2", "maintainer-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "publication-year": "2021", "simulator-potential-compatibility": [{"compatibility": "partial", "compatibility-notes": "This driver is consistent with 'pair_style sw' in the LAMMPS package, but the parameter file has a different format and the driver is less general than the LAMMPS implementation. Specifically, in the KIM parameter file, only independent pairwise parameters are read in and the three-body parameters are generated through geometric averaging. In addition, the costheta_0 parameter is assumed to be the same for all three-body interactions and the tolerance parameter introduced in LAMMPS for efficiency is not supported. See the README file for details. A Python utility \"lammps_sw_2_kim_sw.py\" is provided to translate LAMMPS 'pair_style sw' parameter files to the KIM model driver format.", "simulator-name": "LAMMPS", "simulator-potential": "sw"}], "source-citations": [{"author": "Stillinger, Frank H. and Weber, Thomas A.", "doi": "10.1103/PhysRevB.31.5262", "issue": "8", "journal": "Physical Review B", "month": "Apr", "pages": "5262--5271", "publisher": "American Physical Society", "recordkey": "MD_335816936951_005a", "recordprimary": "recordprimary", "recordtype": "article", "title": "Computer simulation of local order in condensed phases of silicon", "volume": "31", "year": "1985"}, {"author": "Tadmor, Ellad B. and Miller, Ronald E.", "doi": "10.1017/CBO9781139003582", "publisher": "Cambridge University Press", "recordkey": "MD_335816936951_005b", "recordtype": "book", "title": "Modeling Materials: {C}ontinuum, Atomistic and Multiscale Techniques", "year": "2011"}, {"author": "Zhou, X. W. and Ward, D. K. and Martin, J. E. and van Swol, F. B. and Cruz-Campa, J. L. and Zubia, D.", "doi": "10.1103/PhysRevB.88.085309", "issue": "8", "journal": "Physical Review {B}", "month": "Aug", "numpages": "14", "pages": "085309", "publisher": "American Physical Society", "recordkey": "MD_335816936951_005c", "recordtype": "article", "title": "Stillinger-Weber potential for the {II-VI} elements {Zn-Cd-Hg-S-Se-Te}", "volume": "88", "year": "2013"}], "title": "Stillinger-Weber (SW) Model Driver v005", "created_on": "2023-11-01 01:54:30.517344"}, "contributor-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "creator": "Mingjian Wen", "description": "Bulk and multilayered thin film crystals of II-VI semiconductor compounds are the leading materials for infrared sensing, gamma-ray detection, photovoltaics, and quantum dot lighting applications. The key to achieving high performance for these applications is reducing crystallographic defects. Unfortunately, past efforts to improve these materials have been prolonged due to a lack of understanding with regards to defect formation and evolution mechanisms. To enable high-fidelity and high-efficiency atomistic simulations of defect mechanisms, this paper develops a Stillinger-Weber interatomic potential database for semiconductor compounds composed of the major II-VI elements Zn, Cd, Hg, S, Se, and Te. The potential's fidelity is achieved by optimizing all the pertinent model parameters, by imposing reasonable energy trends to correctly capture the transformation between elemental, solid solution, and compound phases, and by capturing exactly the experimental cohesive energies, lattice constants, and bulk moduli of all binary compounds. Verification tests indicate that our model correctly predicts crystalline growth of all binary compounds during molecular dynamics simulations of vapor deposition. Two stringent cases convincingly show that our potential is applicable for a variety of compound configurations involving all the six elements considered here. In the first case, we demonstrate a successful molecular dynamics simulation of crystalline growth of an alloyed (Cd_0.28Zn_0.68Hg_0.04) (Te_0.20Se_0.18S_0.62) compound on a ZnS substrate. In the second case, we demonstrate the predictive power of our model on defects, such as misfit dislocations, stacking faults, and subgrain nucleation, using a complex growth simulation of ZnS/CdSe/HgTe multilayers that also contain all the six elements considered here. Using CdTe as a case study, a comprehensive comparison of our potential with literature potentials is also made. Finally, we also propose unique insights for improving the Stillinger-Weber potential in future developments.", "developer": ["4f4b2891-b27a-4e6d-aa56-6ffcb0e52407", "6d548606-2cec-46c9-8806-eceef4f2f487", "1271037f-5beb-4923-a3f6-fdef3702e459", "4c00b191-ab1c-4b16-87ce-7f0e5ea15749", "963af69b-0d9e-4d62-b343-3787080c71c5", "bc36536b-173b-415c-a84e-998469e21402"], "doi": "10.25950/8846e83d", "domain": "openkim.org", "implementer": ["5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6"], "kim-api-version": "2.0", "maintainer-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "model-driver": "SW__MD_335816936951_005", "potential-type": "sw", "publication-year": "2021", "source-citations": [{"author": "Stillinger, Frank H. and Weber, Thomas A.", "doi": "10.1103/PhysRevB.31.5262", "issue": "8", "journal": "Physical Review B", "month": "Apr", "pages": "5262--5271", "publisher": "American Physical Society", "recordkey": "MO_503261197030_003a", "recordtype": "article", "title": "Computer simulation of local order in condensed phases of silicon", "volume": "31", "year": "1985"}, {"author": "E. B. Tadmor and R. E. Miller", "publisher": "Cambridge University Press", "recordkey": "MO_503261197030_003b", "recordtype": "book", "title": "Modeling Materials: {C}ontinuum, Atomistic and Multiscale Techniques", "year": "2011"}, {"author": "Zhou, X. W. and Ward, D. K. and Martin, J. E. and van Swol, F. B. and Cruz-Campa, J. L. and Zubia, D.", "doi": "10.1103/PhysRevB.88.085309", "issue": "8", "journal": "Physical Review B", "month": "Aug", "numpages": "14", "pages": "085309", "publisher": "American Physical Society", "recordkey": "MO_503261197030_003c", "recordprimary": "recordprimary", "recordtype": "article", "title": "Stillinger--{W}eber potential for the {II}-{VI} elements {Zn}-{Cd}-{Hg}-{S}-{Se}-{Te}", "volume": "88", "year": "2013"}], "species": ["Cd", "Te", "Zn", "Se", "Hg", "S"], "title": "Stillinger-Weber potential for the Zn-Cd-Hg-S-Se-Te system developed by Zhou et al. 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The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.", "developer": ["4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8"], "doi": "10.25950/e8a7ed84", "domain": "openkim.org", "executables": ["runner", "scripts/get_species_combos.py", "scripts/get_taken_rd_kimnums.py", "test_template/runner"], "funding": [{"award-number": "NSF DMR-1834251", "award-title": "Collaborative Research: Reliable Materials Simulation based on the Knowledgebase of Interatomic Models (KIM)", "funder-identifier": "https://doi.org/10.13039/100000001", "funder-identifier-type": "Crossref Funder ID", "funder-name": "National Science Foundation", "scheme-uri": "http://doi.org/"}], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "properties": ["tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal", "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt"], "publication-year": "2023", "simulator-name": "ase", "source-citations": [{"abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Curtarolo, Stefano and Setyawan, Wahyu and Wang, Shidong and Xue, Junkai and Yang, Kesong and Taylor, Richard H. and Nelson, Lance J. and Hart, Gus L.W. and Sanvito, Stefano and Buongiorno-Nardelli, Marco and Mingo, Natalio and Levy, Ohad", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TD_457028483760_001a", "recordtype": "article", "title": "{AFLOWLIB.ORG}: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}, {"abstract": "To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it \u2014 all while considering the diversity of users\u2019 experience levels and usage needs. The recently formulated FAIR\u00a0principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow.org, a web ecosystem developed to provide FAIR-compliant access to the AFLOW\u00a0databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow.org\u00a0goes beyond data-access by providing applications to important features of the AFLOW\u00a0software\u00a0[1], assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW\u00a0tutorials and materials science education to a global and diverse audiences will also be presented.", "author": "Esters, Marco and Oses, Corey and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Hicks, David and Mehl, Michael J. and Rose, Frisco and Smolyanyuk, Andriy and Calzolari, Arrigo and Campilongo, Xiomara and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111808", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "Autonomous materials science, Materials genome initiative, aflow, Computational ecosystems, Online tools, Database, Ab initio", "pages": "111808", "recordkey": "TD_457028483760_001b", "recordtype": "article", "title": "aflow.org: A web ecosystem of databases, software and tools", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622005195", "volume": "216", "year": "2023"}, {"abstract": "The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets \u2014 facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems.", "author": "Oses, Corey and Esters, Marco and Hicks, David and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Mehl, Michael J. and Smolyanyuk, Andriy and Campilongo, Xiomara and {van de Walle}, Axel and Schroers, Jan and Kusne, A. Gilad and Takeuchi, Ichiro and Zurek, Eva and Nardelli, Marco Buongiorno and Fornari, Marco and Lederer, Yoav and Levy, Ohad and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111889", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "AFLOW, Autonomous computation, Machine learning, Workflows", "pages": "111889", "recordkey": "TD_457028483760_001c", "recordtype": "article", "title": "aflow++: A {C}++ framework for autonomous materials design", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622006000", "volume": "217", "year": "2023"}], "title": "Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001", "created_on": "2023-11-01 01:53:42.625615"}, "dependencies": [], "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for S in AFLOW crystal prototype A_mP32_13_8g at zero temperature and applied stress by performing symmetry-constrained relaxation. The parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are: a, b/a, c/a, beta, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, x5, y5, z5, x6, y6, z6, x7, y7, z7, x8, y8, z8. The initial guess for these parameters is:\n9.2337, 1.4994639, 1.1816823, 123.4081, 0.36619056, 0.64647507, 0.68317962, 0.2153105, 0.42233185, 0.65984691, 0.26895413, 0.55285387, 0.76765152, 0.41741364, 0.32794245, 0.7858565, 0.91866752, 0.19884769, 0.13704699, 0.76883782, 0.97439651, 0.016797223, 0.71513706, 0.10524651, 0.073802525, 0.86626533, 0.88087746, 0.19220932, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/MCL/S8_ICSD_66517/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:476a068c8e1d1ab5\n", "developer": ["4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8", "4d62befd-21c4-42b8-a472-86132e6591f3", "c4d2afd1-647e-4347-ae94-5e4772c16883"], "disclaimer": "Computer generated", "domain": "openkim.org", "executables": ["runner"], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "matching-models": ["standard-models"], "publication-year": "2023", "source-citations": [{"abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Stefano Curtarolo and Wahyu Setyawan and Shidong Wang and Junkai Xue and Kesong Yang and Richard H. Taylor and Lance J. Nelson and Gus L.W. Hart and Stefano Sanvito and Marco Buongiorno-Nardelli and Natalio Mingo and Ohad Levy", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TE_685644464884_001a", "recordtype": "article", "title": "AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}], "species": ["S"], "test-driver": "EquilibriumCrystalStructure__TD_457028483760_001", "title": "Equilibrium crystal structure and energy for S in AFLOW crystal prototype A_mP32_13_8g v001", "created_on": "2023-11-01 01:54:15.306257"}, "subject": {"extended-id": "SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003", "short-id": "MO_503261197030_003", "kimid-prefix": "SW_ZhouWardMartin_2013_CdTeZnSeHgS", "kimid-typecode": "mo", "kimid-number": "503261197030", "kimid-version": "003", "kimid-version-as-integer": {"$numberInt": "3"}, "name": "SW_ZhouWardMartin_2013_CdTeZnSeHgS", "type": "mo", "kimnum": "503261197030", "version": {"$numberInt": "3"}, "shortcode": "MO_503261197030", "kimcode": "SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003", "path": "mo/SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003", "approved": true, "_id": "SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003", "makeable": true, "subject": true, "driver": {"extended-id": "SW__MD_335816936951_005", "short-id": "MD_335816936951_005", "kimid-prefix": "SW", "kimid-typecode": "md", "kimid-number": "335816936951", "kimid-version": "005", "kimid-version-as-integer": {"$numberInt": "5"}, "name": "SW", "type": "md", "kimnum": "335816936951", "version": {"$numberInt": "5"}, "shortcode": "MD_335816936951", "kimcode": "SW__MD_335816936951_005", "path": "md/SW__MD_335816936951_005", "approved": true, "_id": "SW__MD_335816936951_005", "makeable": true, "driver": true, "contributor-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "description": "This is a model driver for the generalized Stillinger-Weber (SW) potential, which includes both two-body and three-body terms. It was originally developed to describe interactions in solid and liquid forms of silicon. The key idea underlying the functional form is a geometric constraint introduced through the three-body term that preferences the ground state crystal structure. The generalized SW form includes support for multiple species. This driver is compatible with the SW potential implemented in LAMMPS, however the parameter format is different (see the README file for details). In timing tests, this driver is comparable to or somewhat faster than the implementation in LAMMPS.", "developer": ["0b33018e-bd5e-4255-be3b-4b7ea23e8347", "ab6d961d-2cfc-42a2-94b7-94343a4d7cf8"], "doi": "10.25950/934dca3e", "domain": "openkim.org", "executables": ["CreateDispatch.sh", "lammps_sw_2_kim_sw.py"], "implementer": ["5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "f9afb302-b4eb-4b55-a4e3-676ba64bfb77"], "kim-api-version": "2.2", "maintainer-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "publication-year": "2021", "simulator-potential-compatibility": [{"compatibility": "partial", "compatibility-notes": "This driver is consistent with 'pair_style sw' in the LAMMPS package, but the parameter file has a different format and the driver is less general than the LAMMPS implementation. Specifically, in the KIM parameter file, only independent pairwise parameters are read in and the three-body parameters are generated through geometric averaging. In addition, the costheta_0 parameter is assumed to be the same for all three-body interactions and the tolerance parameter introduced in LAMMPS for efficiency is not supported. See the README file for details. A Python utility \"lammps_sw_2_kim_sw.py\" is provided to translate LAMMPS 'pair_style sw' parameter files to the KIM model driver format.", "simulator-name": "LAMMPS", "simulator-potential": "sw"}], "source-citations": [{"author": "Stillinger, Frank H. and Weber, Thomas A.", "doi": "10.1103/PhysRevB.31.5262", "issue": "8", "journal": "Physical Review B", "month": "Apr", "pages": "5262--5271", "publisher": "American Physical Society", "recordkey": "MD_335816936951_005a", "recordprimary": "recordprimary", "recordtype": "article", "title": "Computer simulation of local order in condensed phases of silicon", "volume": "31", "year": "1985"}, {"author": "Tadmor, Ellad B. and Miller, Ronald E.", "doi": "10.1017/CBO9781139003582", "publisher": "Cambridge University Press", "recordkey": "MD_335816936951_005b", "recordtype": "book", "title": "Modeling Materials: {C}ontinuum, Atomistic and Multiscale Techniques", "year": "2011"}, {"author": "Zhou, X. W. and Ward, D. K. and Martin, J. E. and van Swol, F. B. and Cruz-Campa, J. L. and Zubia, D.", "doi": "10.1103/PhysRevB.88.085309", "issue": "8", "journal": "Physical Review {B}", "month": "Aug", "numpages": "14", "pages": "085309", "publisher": "American Physical Society", "recordkey": "MD_335816936951_005c", "recordtype": "article", "title": "Stillinger-Weber potential for the {II-VI} elements {Zn-Cd-Hg-S-Se-Te}", "volume": "88", "year": "2013"}], "title": "Stillinger-Weber (SW) Model Driver v005", "created_on": "2023-11-01 01:54:30.517344"}, "contributor-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "creator": "Mingjian Wen", "description": "Bulk and multilayered thin film crystals of II-VI semiconductor compounds are the leading materials for infrared sensing, gamma-ray detection, photovoltaics, and quantum dot lighting applications. The key to achieving high performance for these applications is reducing crystallographic defects. Unfortunately, past efforts to improve these materials have been prolonged due to a lack of understanding with regards to defect formation and evolution mechanisms. To enable high-fidelity and high-efficiency atomistic simulations of defect mechanisms, this paper develops a Stillinger-Weber interatomic potential database for semiconductor compounds composed of the major II-VI elements Zn, Cd, Hg, S, Se, and Te. The potential's fidelity is achieved by optimizing all the pertinent model parameters, by imposing reasonable energy trends to correctly capture the transformation between elemental, solid solution, and compound phases, and by capturing exactly the experimental cohesive energies, lattice constants, and bulk moduli of all binary compounds. Verification tests indicate that our model correctly predicts crystalline growth of all binary compounds during molecular dynamics simulations of vapor deposition. Two stringent cases convincingly show that our potential is applicable for a variety of compound configurations involving all the six elements considered here. In the first case, we demonstrate a successful molecular dynamics simulation of crystalline growth of an alloyed (Cd_0.28Zn_0.68Hg_0.04) (Te_0.20Se_0.18S_0.62) compound on a ZnS substrate. In the second case, we demonstrate the predictive power of our model on defects, such as misfit dislocations, stacking faults, and subgrain nucleation, using a complex growth simulation of ZnS/CdSe/HgTe multilayers that also contain all the six elements considered here. Using CdTe as a case study, a comprehensive comparison of our potential with literature potentials is also made. Finally, we also propose unique insights for improving the Stillinger-Weber potential in future developments.", "developer": ["4f4b2891-b27a-4e6d-aa56-6ffcb0e52407", "6d548606-2cec-46c9-8806-eceef4f2f487", "1271037f-5beb-4923-a3f6-fdef3702e459", "4c00b191-ab1c-4b16-87ce-7f0e5ea15749", "963af69b-0d9e-4d62-b343-3787080c71c5", "bc36536b-173b-415c-a84e-998469e21402"], "doi": "10.25950/8846e83d", "domain": "openkim.org", "implementer": ["5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6"], "kim-api-version": "2.0", "maintainer-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "model-driver": "SW__MD_335816936951_005", "potential-type": "sw", "publication-year": "2021", "source-citations": [{"author": "Stillinger, Frank H. and Weber, Thomas A.", "doi": "10.1103/PhysRevB.31.5262", "issue": "8", "journal": "Physical Review B", "month": "Apr", "pages": "5262--5271", "publisher": "American Physical Society", "recordkey": "MO_503261197030_003a", "recordtype": "article", "title": "Computer simulation of local order in condensed phases of silicon", "volume": "31", "year": "1985"}, {"author": "E. B. Tadmor and R. E. Miller", "publisher": "Cambridge University Press", "recordkey": "MO_503261197030_003b", "recordtype": "book", "title": "Modeling Materials: {C}ontinuum, Atomistic and Multiscale Techniques", "year": "2011"}, {"author": "Zhou, X. W. and Ward, D. K. and Martin, J. E. and van Swol, F. B. and Cruz-Campa, J. L. and Zubia, D.", "doi": "10.1103/PhysRevB.88.085309", "issue": "8", "journal": "Physical Review B", "month": "Aug", "numpages": "14", "pages": "085309", "publisher": "American Physical Society", "recordkey": "MO_503261197030_003c", "recordprimary": "recordprimary", "recordtype": "article", "title": "Stillinger--{W}eber potential for the {II}-{VI} elements {Zn}-{Cd}-{Hg}-{S}-{Se}-{Te}", "volume": "88", "year": "2013"}], "species": ["Cd", "Te", "Zn", "Se", "Hg", "S"], "title": "Stillinger-Weber potential for the Zn-Cd-Hg-S-Se-Te system developed by Zhou et al. 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The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.", "developer": ["4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8"], "doi": "10.25950/e8a7ed84", "domain": "openkim.org", "executables": ["runner", "scripts/get_species_combos.py", "scripts/get_taken_rd_kimnums.py", "test_template/runner"], "funding": [{"award-number": "NSF DMR-1834251", "award-title": "Collaborative Research: Reliable Materials Simulation based on the Knowledgebase of Interatomic Models (KIM)", "funder-identifier": "https://doi.org/10.13039/100000001", "funder-identifier-type": "Crossref Funder ID", "funder-name": "National Science Foundation", "scheme-uri": "http://doi.org/"}], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "properties": ["tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal", "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt"], "publication-year": "2023", "simulator-name": "ase", "source-citations": [{"abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Curtarolo, Stefano and Setyawan, Wahyu and Wang, Shidong and Xue, Junkai and Yang, Kesong and Taylor, Richard H. and Nelson, Lance J. and Hart, Gus L.W. and Sanvito, Stefano and Buongiorno-Nardelli, Marco and Mingo, Natalio and Levy, Ohad", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TD_457028483760_001a", "recordtype": "article", "title": "{AFLOWLIB.ORG}: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}, {"abstract": "To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it \u2014 all while considering the diversity of users\u2019 experience levels and usage needs. The recently formulated FAIR\u00a0principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow.org, a web ecosystem developed to provide FAIR-compliant access to the AFLOW\u00a0databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow.org\u00a0goes beyond data-access by providing applications to important features of the AFLOW\u00a0software\u00a0[1], assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW\u00a0tutorials and materials science education to a global and diverse audiences will also be presented.", "author": "Esters, Marco and Oses, Corey and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Hicks, David and Mehl, Michael J. and Rose, Frisco and Smolyanyuk, Andriy and Calzolari, Arrigo and Campilongo, Xiomara and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111808", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "Autonomous materials science, Materials genome initiative, aflow, Computational ecosystems, Online tools, Database, Ab initio", "pages": "111808", "recordkey": "TD_457028483760_001b", "recordtype": "article", "title": "aflow.org: A web ecosystem of databases, software and tools", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622005195", "volume": "216", "year": "2023"}, {"abstract": "The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets \u2014 facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems.", "author": "Oses, Corey and Esters, Marco and Hicks, David and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Mehl, Michael J. and Smolyanyuk, Andriy and Campilongo, Xiomara and {van de Walle}, Axel and Schroers, Jan and Kusne, A. Gilad and Takeuchi, Ichiro and Zurek, Eva and Nardelli, Marco Buongiorno and Fornari, Marco and Lederer, Yoav and Levy, Ohad and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111889", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "AFLOW, Autonomous computation, Machine learning, Workflows", "pages": "111889", "recordkey": "TD_457028483760_001c", "recordtype": "article", "title": "aflow++: A {C}++ framework for autonomous materials design", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622006000", "volume": "217", "year": "2023"}], "title": "Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001", "created_on": "2023-11-01 01:53:42.625615"}, "dependencies": [], "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_cF8_216_a_c at zero temperature and applied stress by performing symmetry-constrained relaxation. The parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are: a. The initial guess for these parameters is:\n5.3719, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/FCC/S1Zn1_ICSD_77090/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:01740b0744259721\n", "developer": ["4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8", "4d62befd-21c4-42b8-a472-86132e6591f3", "c4d2afd1-647e-4347-ae94-5e4772c16883"], "disclaimer": "Computer generated", "domain": "openkim.org", "executables": ["runner"], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "matching-models": ["standard-models"], "publication-year": "2023", "source-citations": [{"abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Stefano Curtarolo and Wahyu Setyawan and Shidong Wang and Junkai Xue and Kesong Yang and Richard H. Taylor and Lance J. Nelson and Gus L.W. Hart and Stefano Sanvito and Marco Buongiorno-Nardelli and Natalio Mingo and Ohad Levy", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TE_981216532817_001a", "recordtype": "article", "title": "AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}], "species": ["S", "Zn"], "test-driver": "EquilibriumCrystalStructure__TD_457028483760_001", "title": "Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_cF8_216_a_c v001", "created_on": "2023-11-01 01:54:18.776257"}, "subject": {"extended-id": "SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003", "short-id": "MO_503261197030_003", "kimid-prefix": "SW_ZhouWardMartin_2013_CdTeZnSeHgS", "kimid-typecode": "mo", "kimid-number": "503261197030", "kimid-version": "003", "kimid-version-as-integer": {"$numberInt": "3"}, "name": "SW_ZhouWardMartin_2013_CdTeZnSeHgS", "type": "mo", "kimnum": "503261197030", "version": {"$numberInt": "3"}, "shortcode": "MO_503261197030", "kimcode": "SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003", "path": "mo/SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003", "approved": true, "_id": "SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003", "makeable": true, "subject": true, "driver": {"extended-id": "SW__MD_335816936951_005", "short-id": "MD_335816936951_005", "kimid-prefix": "SW", "kimid-typecode": "md", "kimid-number": "335816936951", "kimid-version": "005", "kimid-version-as-integer": {"$numberInt": "5"}, "name": "SW", "type": "md", "kimnum": "335816936951", "version": {"$numberInt": "5"}, "shortcode": "MD_335816936951", "kimcode": "SW__MD_335816936951_005", "path": "md/SW__MD_335816936951_005", "approved": true, "_id": "SW__MD_335816936951_005", "makeable": true, "driver": true, "contributor-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "description": "This is a model driver for the generalized Stillinger-Weber (SW) potential, which includes both two-body and three-body terms. It was originally developed to describe interactions in solid and liquid forms of silicon. The key idea underlying the functional form is a geometric constraint introduced through the three-body term that preferences the ground state crystal structure. The generalized SW form includes support for multiple species. This driver is compatible with the SW potential implemented in LAMMPS, however the parameter format is different (see the README file for details). In timing tests, this driver is comparable to or somewhat faster than the implementation in LAMMPS.", "developer": ["0b33018e-bd5e-4255-be3b-4b7ea23e8347", "ab6d961d-2cfc-42a2-94b7-94343a4d7cf8"], "doi": "10.25950/934dca3e", "domain": "openkim.org", "executables": ["CreateDispatch.sh", "lammps_sw_2_kim_sw.py"], "implementer": ["5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "f9afb302-b4eb-4b55-a4e3-676ba64bfb77"], "kim-api-version": "2.2", "maintainer-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "publication-year": "2021", "simulator-potential-compatibility": [{"compatibility": "partial", "compatibility-notes": "This driver is consistent with 'pair_style sw' in the LAMMPS package, but the parameter file has a different format and the driver is less general than the LAMMPS implementation. Specifically, in the KIM parameter file, only independent pairwise parameters are read in and the three-body parameters are generated through geometric averaging. In addition, the costheta_0 parameter is assumed to be the same for all three-body interactions and the tolerance parameter introduced in LAMMPS for efficiency is not supported. See the README file for details. A Python utility \"lammps_sw_2_kim_sw.py\" is provided to translate LAMMPS 'pair_style sw' parameter files to the KIM model driver format.", "simulator-name": "LAMMPS", "simulator-potential": "sw"}], "source-citations": [{"author": "Stillinger, Frank H. and Weber, Thomas A.", "doi": "10.1103/PhysRevB.31.5262", "issue": "8", "journal": "Physical Review B", "month": "Apr", "pages": "5262--5271", "publisher": "American Physical Society", "recordkey": "MD_335816936951_005a", "recordprimary": "recordprimary", "recordtype": "article", "title": "Computer simulation of local order in condensed phases of silicon", "volume": "31", "year": "1985"}, {"author": "Tadmor, Ellad B. and Miller, Ronald E.", "doi": "10.1017/CBO9781139003582", "publisher": "Cambridge University Press", "recordkey": "MD_335816936951_005b", "recordtype": "book", "title": "Modeling Materials: {C}ontinuum, Atomistic and Multiscale Techniques", "year": "2011"}, {"author": "Zhou, X. W. and Ward, D. K. and Martin, J. E. and van Swol, F. B. and Cruz-Campa, J. L. and Zubia, D.", "doi": "10.1103/PhysRevB.88.085309", "issue": "8", "journal": "Physical Review {B}", "month": "Aug", "numpages": "14", "pages": "085309", "publisher": "American Physical Society", "recordkey": "MD_335816936951_005c", "recordtype": "article", "title": "Stillinger-Weber potential for the {II-VI} elements {Zn-Cd-Hg-S-Se-Te}", "volume": "88", "year": "2013"}], "title": "Stillinger-Weber (SW) Model Driver v005", "created_on": "2023-11-01 01:54:30.517344"}, "contributor-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "creator": "Mingjian Wen", "description": "Bulk and multilayered thin film crystals of II-VI semiconductor compounds are the leading materials for infrared sensing, gamma-ray detection, photovoltaics, and quantum dot lighting applications. The key to achieving high performance for these applications is reducing crystallographic defects. Unfortunately, past efforts to improve these materials have been prolonged due to a lack of understanding with regards to defect formation and evolution mechanisms. To enable high-fidelity and high-efficiency atomistic simulations of defect mechanisms, this paper develops a Stillinger-Weber interatomic potential database for semiconductor compounds composed of the major II-VI elements Zn, Cd, Hg, S, Se, and Te. The potential's fidelity is achieved by optimizing all the pertinent model parameters, by imposing reasonable energy trends to correctly capture the transformation between elemental, solid solution, and compound phases, and by capturing exactly the experimental cohesive energies, lattice constants, and bulk moduli of all binary compounds. Verification tests indicate that our model correctly predicts crystalline growth of all binary compounds during molecular dynamics simulations of vapor deposition. Two stringent cases convincingly show that our potential is applicable for a variety of compound configurations involving all the six elements considered here. In the first case, we demonstrate a successful molecular dynamics simulation of crystalline growth of an alloyed (Cd_0.28Zn_0.68Hg_0.04) (Te_0.20Se_0.18S_0.62) compound on a ZnS substrate. In the second case, we demonstrate the predictive power of our model on defects, such as misfit dislocations, stacking faults, and subgrain nucleation, using a complex growth simulation of ZnS/CdSe/HgTe multilayers that also contain all the six elements considered here. Using CdTe as a case study, a comprehensive comparison of our potential with literature potentials is also made. 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The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. 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Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Curtarolo, Stefano and Setyawan, Wahyu and Wang, Shidong and Xue, Junkai and Yang, Kesong and Taylor, Richard H. and Nelson, Lance J. and Hart, Gus L.W. and Sanvito, Stefano and Buongiorno-Nardelli, Marco and Mingo, Natalio and Levy, Ohad", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TD_457028483760_001a", "recordtype": "article", "title": "{AFLOWLIB.ORG}: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}, {"abstract": "To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it \u2014 all while considering the diversity of users\u2019 experience levels and usage needs. The recently formulated FAIR\u00a0principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow.org, a web ecosystem developed to provide FAIR-compliant access to the AFLOW\u00a0databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow.org\u00a0goes beyond data-access by providing applications to important features of the AFLOW\u00a0software\u00a0[1], assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW\u00a0tutorials and materials science education to a global and diverse audiences will also be presented.", "author": "Esters, Marco and Oses, Corey and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Hicks, David and Mehl, Michael J. and Rose, Frisco and Smolyanyuk, Andriy and Calzolari, Arrigo and Campilongo, Xiomara and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111808", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "Autonomous materials science, Materials genome initiative, aflow, Computational ecosystems, Online tools, Database, Ab initio", "pages": "111808", "recordkey": "TD_457028483760_001b", "recordtype": "article", "title": "aflow.org: A web ecosystem of databases, software and tools", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622005195", "volume": "216", "year": "2023"}, {"abstract": "The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets \u2014 facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems.", "author": "Oses, Corey and Esters, Marco and Hicks, David and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Mehl, Michael J. and Smolyanyuk, Andriy and Campilongo, Xiomara and {van de Walle}, Axel and Schroers, Jan and Kusne, A. Gilad and Takeuchi, Ichiro and Zurek, Eva and Nardelli, Marco Buongiorno and Fornari, Marco and Lederer, Yoav and Levy, Ohad and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111889", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "AFLOW, Autonomous computation, Machine learning, Workflows", "pages": "111889", "recordkey": "TD_457028483760_001c", "recordtype": "article", "title": "aflow++: A {C}++ framework for autonomous materials design", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622006000", "volume": "217", "year": "2023"}], "title": "Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001", "created_on": "2023-11-01 01:53:42.625615"}, "dependencies": [], "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_cF8_216_a_c at zero temperature and applied stress by performing symmetry-constrained relaxation. The parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are: a. The initial guess for these parameters is:\n5.3719, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/FCC/S1Zn1_ICSD_77090/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:01740b0744259721\n", "developer": ["4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8", "4d62befd-21c4-42b8-a472-86132e6591f3", "c4d2afd1-647e-4347-ae94-5e4772c16883"], "disclaimer": "Computer generated", "domain": "openkim.org", "executables": ["runner"], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "matching-models": ["standard-models"], "publication-year": "2023", "source-citations": [{"abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. 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Hart and Stefano Sanvito and Marco Buongiorno-Nardelli and Natalio Mingo and Ohad Levy", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TE_981216532817_001a", "recordtype": "article", "title": "AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}], "species": ["S", "Zn"], "test-driver": "EquilibriumCrystalStructure__TD_457028483760_001", "title": "Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_cF8_216_a_c v001", "created_on": "2023-11-01 01:54:18.776257"}, "subject": {"extended-id": "SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003", "short-id": "MO_503261197030_003", "kimid-prefix": "SW_ZhouWardMartin_2013_CdTeZnSeHgS", "kimid-typecode": "mo", "kimid-number": "503261197030", "kimid-version": "003", "kimid-version-as-integer": {"$numberInt": "3"}, "name": "SW_ZhouWardMartin_2013_CdTeZnSeHgS", "type": "mo", "kimnum": "503261197030", "version": {"$numberInt": "3"}, "shortcode": "MO_503261197030", "kimcode": "SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003", "path": "mo/SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003", "approved": true, "_id": "SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003", "makeable": true, "subject": true, "driver": {"extended-id": "SW__MD_335816936951_005", "short-id": "MD_335816936951_005", "kimid-prefix": "SW", "kimid-typecode": "md", "kimid-number": "335816936951", "kimid-version": "005", "kimid-version-as-integer": {"$numberInt": "5"}, "name": "SW", "type": "md", "kimnum": "335816936951", "version": {"$numberInt": "5"}, "shortcode": "MD_335816936951", "kimcode": "SW__MD_335816936951_005", "path": "md/SW__MD_335816936951_005", "approved": true, "_id": "SW__MD_335816936951_005", "makeable": true, "driver": true, "contributor-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "description": "This is a model driver for the generalized Stillinger-Weber (SW) potential, which includes both two-body and three-body terms. It was originally developed to describe interactions in solid and liquid forms of silicon. The key idea underlying the functional form is a geometric constraint introduced through the three-body term that preferences the ground state crystal structure. The generalized SW form includes support for multiple species. This driver is compatible with the SW potential implemented in LAMMPS, however the parameter format is different (see the README file for details). In timing tests, this driver is comparable to or somewhat faster than the implementation in LAMMPS.", "developer": ["0b33018e-bd5e-4255-be3b-4b7ea23e8347", "ab6d961d-2cfc-42a2-94b7-94343a4d7cf8"], "doi": "10.25950/934dca3e", "domain": "openkim.org", "executables": ["CreateDispatch.sh", "lammps_sw_2_kim_sw.py"], "implementer": ["5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "f9afb302-b4eb-4b55-a4e3-676ba64bfb77"], "kim-api-version": "2.2", "maintainer-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "publication-year": "2021", "simulator-potential-compatibility": [{"compatibility": "partial", "compatibility-notes": "This driver is consistent with 'pair_style sw' in the LAMMPS package, but the parameter file has a different format and the driver is less general than the LAMMPS implementation. Specifically, in the KIM parameter file, only independent pairwise parameters are read in and the three-body parameters are generated through geometric averaging. In addition, the costheta_0 parameter is assumed to be the same for all three-body interactions and the tolerance parameter introduced in LAMMPS for efficiency is not supported. See the README file for details. A Python utility \"lammps_sw_2_kim_sw.py\" is provided to translate LAMMPS 'pair_style sw' parameter files to the KIM model driver format.", "simulator-name": "LAMMPS", "simulator-potential": "sw"}], "source-citations": [{"author": "Stillinger, Frank H. and Weber, Thomas A.", "doi": "10.1103/PhysRevB.31.5262", "issue": "8", "journal": "Physical Review B", "month": "Apr", "pages": "5262--5271", "publisher": "American Physical Society", "recordkey": "MD_335816936951_005a", "recordprimary": "recordprimary", "recordtype": "article", "title": "Computer simulation of local order in condensed phases of silicon", "volume": "31", "year": "1985"}, {"author": "Tadmor, Ellad B. and Miller, Ronald E.", "doi": "10.1017/CBO9781139003582", "publisher": "Cambridge University Press", "recordkey": "MD_335816936951_005b", "recordtype": "book", "title": "Modeling Materials: {C}ontinuum, Atomistic and Multiscale Techniques", "year": "2011"}, {"author": "Zhou, X. W. and Ward, D. K. and Martin, J. E. and van Swol, F. B. and Cruz-Campa, J. L. and Zubia, D.", "doi": "10.1103/PhysRevB.88.085309", "issue": "8", "journal": "Physical Review {B}", "month": "Aug", "numpages": "14", "pages": "085309", "publisher": "American Physical Society", "recordkey": "MD_335816936951_005c", "recordtype": "article", "title": "Stillinger-Weber potential for the {II-VI} elements {Zn-Cd-Hg-S-Se-Te}", "volume": "88", "year": "2013"}], "title": "Stillinger-Weber (SW) Model Driver v005", "created_on": "2023-11-01 01:54:30.517344"}, "contributor-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "creator": "Mingjian Wen", "description": "Bulk and multilayered thin film crystals of II-VI semiconductor compounds are the leading materials for infrared sensing, gamma-ray detection, photovoltaics, and quantum dot lighting applications. The key to achieving high performance for these applications is reducing crystallographic defects. Unfortunately, past efforts to improve these materials have been prolonged due to a lack of understanding with regards to defect formation and evolution mechanisms. To enable high-fidelity and high-efficiency atomistic simulations of defect mechanisms, this paper develops a Stillinger-Weber interatomic potential database for semiconductor compounds composed of the major II-VI elements Zn, Cd, Hg, S, Se, and Te. The potential's fidelity is achieved by optimizing all the pertinent model parameters, by imposing reasonable energy trends to correctly capture the transformation between elemental, solid solution, and compound phases, and by capturing exactly the experimental cohesive energies, lattice constants, and bulk moduli of all binary compounds. Verification tests indicate that our model correctly predicts crystalline growth of all binary compounds during molecular dynamics simulations of vapor deposition. Two stringent cases convincingly show that our potential is applicable for a variety of compound configurations involving all the six elements considered here. In the first case, we demonstrate a successful molecular dynamics simulation of crystalline growth of an alloyed (Cd_0.28Zn_0.68Hg_0.04) (Te_0.20Se_0.18S_0.62) compound on a ZnS substrate. In the second case, we demonstrate the predictive power of our model on defects, such as misfit dislocations, stacking faults, and subgrain nucleation, using a complex growth simulation of ZnS/CdSe/HgTe multilayers that also contain all the six elements considered here. Using CdTe as a case study, a comprehensive comparison of our potential with literature potentials is also made. Finally, we also propose unique insights for improving the Stillinger-Weber potential in future developments.", "developer": ["4f4b2891-b27a-4e6d-aa56-6ffcb0e52407", "6d548606-2cec-46c9-8806-eceef4f2f487", "1271037f-5beb-4923-a3f6-fdef3702e459", "4c00b191-ab1c-4b16-87ce-7f0e5ea15749", "963af69b-0d9e-4d62-b343-3787080c71c5", "bc36536b-173b-415c-a84e-998469e21402"], "doi": "10.25950/8846e83d", "domain": "openkim.org", "implementer": ["5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6"], "kim-api-version": "2.0", "maintainer-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "model-driver": "SW__MD_335816936951_005", "potential-type": "sw", "publication-year": "2021", "source-citations": [{"author": "Stillinger, Frank H. and Weber, Thomas A.", "doi": "10.1103/PhysRevB.31.5262", "issue": "8", "journal": "Physical Review B", "month": "Apr", "pages": "5262--5271", "publisher": "American Physical Society", "recordkey": "MO_503261197030_003a", "recordtype": "article", "title": "Computer simulation of local order in condensed phases of silicon", "volume": "31", "year": "1985"}, {"author": "E. 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Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Curtarolo, Stefano and Setyawan, Wahyu and Wang, Shidong and Xue, Junkai and Yang, Kesong and Taylor, Richard H. and Nelson, Lance J. and Hart, Gus L.W. and Sanvito, Stefano and Buongiorno-Nardelli, Marco and Mingo, Natalio and Levy, Ohad", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TD_457028483760_001a", "recordtype": "article", "title": "{AFLOWLIB.ORG}: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}, {"abstract": "To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it \u2014 all while considering the diversity of users\u2019 experience levels and usage needs. The recently formulated FAIR\u00a0principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow.org, a web ecosystem developed to provide FAIR-compliant access to the AFLOW\u00a0databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow.org\u00a0goes beyond data-access by providing applications to important features of the AFLOW\u00a0software\u00a0[1], assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW\u00a0tutorials and materials science education to a global and diverse audiences will also be presented.", "author": "Esters, Marco and Oses, Corey and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Hicks, David and Mehl, Michael J. and Rose, Frisco and Smolyanyuk, Andriy and Calzolari, Arrigo and Campilongo, Xiomara and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111808", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "Autonomous materials science, Materials genome initiative, aflow, Computational ecosystems, Online tools, Database, Ab initio", "pages": "111808", "recordkey": "TD_457028483760_001b", "recordtype": "article", "title": "aflow.org: A web ecosystem of databases, software and tools", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622005195", "volume": "216", "year": "2023"}, {"abstract": "The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets \u2014 facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems.", "author": "Oses, Corey and Esters, Marco and Hicks, David and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Mehl, Michael J. and Smolyanyuk, Andriy and Campilongo, Xiomara and {van de Walle}, Axel and Schroers, Jan and Kusne, A. Gilad and Takeuchi, Ichiro and Zurek, Eva and Nardelli, Marco Buongiorno and Fornari, Marco and Lederer, Yoav and Levy, Ohad and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111889", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "AFLOW, Autonomous computation, Machine learning, Workflows", "pages": "111889", "recordkey": "TD_457028483760_001c", "recordtype": "article", "title": "aflow++: A {C}++ framework for autonomous materials design", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622006000", "volume": "217", "year": "2023"}], "title": "Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001", "created_on": "2023-11-01 01:53:42.625615"}, "dependencies": [], "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP10_156_2a2bc_2a2bc at zero temperature and applied stress by performing symmetry-constrained relaxation. 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The interactions between atoms were modeled using a modified form of the Tersoff potential in combination with a realistic repulsive potential obtained from density-functional theory calculations. The simulation cell was cubic, contained 8000 atoms and had periodic boundaries. The temperature of the simulation was about 150 K. Our results indicate strong anisotropy in the Ed values for both Si and C PKA. The displacement threshold for Si varies from about 36 eV along [001] to 113 eV along [111], while Ed for C varies from 28 eV along [111] to 71 eV along [111]. These results are in good agreement with experimental observations.", "developer": ["efdb2189-a0b2-40f4-b2e1-bca4423f583f", "d5c826b2-1048-431c-bab6-0347f1c80c45", "533747fa-ca92-4ba4-8ad4-92c6c638b23c"], "doi": "10.25950/ab249ae7", "domain": "openkim.org", "kim-api-version": "2.1", "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "potential-type": "tersoff", "publication-year": "2019", "simulator-name": "LAMMPS", "simulator-potential": "tersoff/zbl", "source-citations": [{"author": "Devanathan, R. and de la Rubia, T. 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Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Curtarolo, Stefano and Setyawan, Wahyu and Wang, Shidong and Xue, Junkai and Yang, Kesong and Taylor, Richard H. and Nelson, Lance J. and Hart, Gus L.W. and Sanvito, Stefano and Buongiorno-Nardelli, Marco and Mingo, Natalio and Levy, Ohad", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TD_457028483760_001a", "recordtype": "article", "title": "{AFLOWLIB.ORG}: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}, {"abstract": "To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it \u2014 all while considering the diversity of users\u2019 experience levels and usage needs. The recently formulated FAIR\u00a0principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow.org, a web ecosystem developed to provide FAIR-compliant access to the AFLOW\u00a0databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow.org\u00a0goes beyond data-access by providing applications to important features of the AFLOW\u00a0software\u00a0[1], assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW\u00a0tutorials and materials science education to a global and diverse audiences will also be presented.", "author": "Esters, Marco and Oses, Corey and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Hicks, David and Mehl, Michael J. and Rose, Frisco and Smolyanyuk, Andriy and Calzolari, Arrigo and Campilongo, Xiomara and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111808", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "Autonomous materials science, Materials genome initiative, aflow, Computational ecosystems, Online tools, Database, Ab initio", "pages": "111808", "recordkey": "TD_457028483760_001b", "recordtype": "article", "title": "aflow.org: A web ecosystem of databases, software and tools", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622005195", "volume": "216", "year": "2023"}, {"abstract": "The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets \u2014 facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems.", "author": "Oses, Corey and Esters, Marco and Hicks, David and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Mehl, Michael J. and Smolyanyuk, Andriy and Campilongo, Xiomara and {van de Walle}, Axel and Schroers, Jan and Kusne, A. Gilad and Takeuchi, Ichiro and Zurek, Eva and Nardelli, Marco Buongiorno and Fornari, Marco and Lederer, Yoav and Levy, Ohad and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111889", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "AFLOW, Autonomous computation, Machine learning, Workflows", "pages": "111889", "recordkey": "TD_457028483760_001c", "recordtype": "article", "title": "aflow++: A {C}++ framework for autonomous materials design", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622006000", "volume": "217", "year": "2023"}], "title": "Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001", "created_on": "2023-11-01 01:53:42.625615"}, "dependencies": [], "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP10_156_2a2bc_2a2bc at zero temperature and applied stress by performing symmetry-constrained relaxation. 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The interactions between atoms were modeled using a modified form of the Tersoff potential in combination with a realistic repulsive potential obtained from density-functional theory calculations. The simulation cell was cubic, contained 8000 atoms and had periodic boundaries. The temperature of the simulation was about 150 K. Our results indicate strong anisotropy in the Ed values for both Si and C PKA. The displacement threshold for Si varies from about 36 eV along [001] to 113 eV along [111], while Ed for C varies from 28 eV along [111] to 71 eV along [111]. These results are in good agreement with experimental observations.", "developer": ["efdb2189-a0b2-40f4-b2e1-bca4423f583f", "d5c826b2-1048-431c-bab6-0347f1c80c45", "533747fa-ca92-4ba4-8ad4-92c6c638b23c"], "doi": "10.25950/ab249ae7", "domain": "openkim.org", "kim-api-version": "2.1", "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "potential-type": "tersoff", "publication-year": "2019", "simulator-name": "LAMMPS", "simulator-potential": "tersoff/zbl", "source-citations": [{"author": "Devanathan, R. and de la Rubia, T. 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Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Curtarolo, Stefano and Setyawan, Wahyu and Wang, Shidong and Xue, Junkai and Yang, Kesong and Taylor, Richard H. and Nelson, Lance J. and Hart, Gus L.W. and Sanvito, Stefano and Buongiorno-Nardelli, Marco and Mingo, Natalio and Levy, Ohad", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TD_457028483760_001a", "recordtype": "article", "title": "{AFLOWLIB.ORG}: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}, {"abstract": "To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it \u2014 all while considering the diversity of users\u2019 experience levels and usage needs. The recently formulated FAIR\u00a0principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow.org, a web ecosystem developed to provide FAIR-compliant access to the AFLOW\u00a0databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow.org\u00a0goes beyond data-access by providing applications to important features of the AFLOW\u00a0software\u00a0[1], assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW\u00a0tutorials and materials science education to a global and diverse audiences will also be presented.", "author": "Esters, Marco and Oses, Corey and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Hicks, David and Mehl, Michael J. and Rose, Frisco and Smolyanyuk, Andriy and Calzolari, Arrigo and Campilongo, Xiomara and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111808", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "Autonomous materials science, Materials genome initiative, aflow, Computational ecosystems, Online tools, Database, Ab initio", "pages": "111808", "recordkey": "TD_457028483760_001b", "recordtype": "article", "title": "aflow.org: A web ecosystem of databases, software and tools", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622005195", "volume": "216", "year": "2023"}, {"abstract": "The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets \u2014 facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems.", "author": "Oses, Corey and Esters, Marco and Hicks, David and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Mehl, Michael J. and Smolyanyuk, Andriy and Campilongo, Xiomara and {van de Walle}, Axel and Schroers, Jan and Kusne, A. Gilad and Takeuchi, Ichiro and Zurek, Eva and Nardelli, Marco Buongiorno and Fornari, Marco and Lederer, Yoav and Levy, Ohad and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111889", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "AFLOW, Autonomous computation, Machine learning, Workflows", "pages": "111889", "recordkey": "TD_457028483760_001c", "recordtype": "article", "title": "aflow++: A {C}++ framework for autonomous materials design", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622006000", "volume": "217", "year": "2023"}], "title": "Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001", "created_on": "2023-11-01 01:53:42.625615"}, "dependencies": [], "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for CSi in AFLOW crystal prototype A2B_tP6_131_i_e at zero temperature and applied stress by performing symmetry-constrained relaxation. The parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are: a, c/a, z2. The initial guess for these parameters is:\n3.1802, 2.1648324, 0.59917023, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/TET/C2Si1_ICSD_187721/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:5833b7dc10cc9964\n", "developer": ["4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8", "4d62befd-21c4-42b8-a472-86132e6591f3", "c4d2afd1-647e-4347-ae94-5e4772c16883"], "disclaimer": "Computer generated", "domain": "openkim.org", "executables": ["runner"], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "matching-models": ["standard-models"], "publication-year": "2023", "source-citations": [{"abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Stefano Curtarolo and Wahyu Setyawan and Shidong Wang and Junkai Xue and Kesong Yang and Richard H. Taylor and Lance J. Nelson and Gus L.W. Hart and Stefano Sanvito and Marco Buongiorno-Nardelli and Natalio Mingo and Ohad Levy", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TE_797499413755_001a", "recordtype": "article", "title": "AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}], "species": ["C", "Si"], "test-driver": "EquilibriumCrystalStructure__TD_457028483760_001", "title": "Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype A2B_tP6_131_i_e v001", "created_on": "2023-11-01 01:54:08.786215"}, "subject": {"extended-id": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000", "short-id": "SM_578912636995_000", "kimid-prefix": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC", "kimid-typecode": "sm", "kimid-number": "578912636995", "kimid-version": "000", "kimid-version-as-integer": {"$numberInt": "0"}, "name": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC", "type": "sm", "kimnum": "578912636995", "version": {"$numberInt": "0"}, "shortcode": "SM_578912636995", "kimcode": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000", "path": "sm/Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000", "approved": true, "_id": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000", "makeable": true, "subject": true, "driver": false, "content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/C.html#C-Si)", "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "description": "We have calculated the displacement threshold energies (Ed) for C and Si primary knock-on atoms (PKA) in \u03b2-SiC using molecular dynamic simulations. The interactions between atoms were modeled using a modified form of the Tersoff potential in combination with a realistic repulsive potential obtained from density-functional theory calculations. The simulation cell was cubic, contained 8000 atoms and had periodic boundaries. The temperature of the simulation was about 150 K. Our results indicate strong anisotropy in the Ed values for both Si and C PKA. The displacement threshold for Si varies from about 36 eV along [001] to 113 eV along [111], while Ed for C varies from 28 eV along [111] to 71 eV along [111]. These results are in good agreement with experimental observations.", "developer": ["efdb2189-a0b2-40f4-b2e1-bca4423f583f", "d5c826b2-1048-431c-bab6-0347f1c80c45", "533747fa-ca92-4ba4-8ad4-92c6c638b23c"], "doi": "10.25950/ab249ae7", "domain": "openkim.org", "kim-api-version": "2.1", "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "potential-type": "tersoff", "publication-year": "2019", "simulator-name": "LAMMPS", "simulator-potential": "tersoff/zbl", "source-citations": [{"author": "Devanathan, R. and de la Rubia, T. Diaz and Weber, W.J.", "doi": "10.1016/S0022-3115(97)00304-8", "issn": "0022-3115", "journal": "Journal of Nuclear Materials", "number": "1", "pages": "47--52", "recordkey": "SM_578912636995_000a", "recordprimary": "recordprimary", "recordtype": "article", "title": "Displacement threshold energies in \u03b2-SiC", "url": "http://www.sciencedirect.com/science/article/pii/S0022311597003048", "volume": "253", "year": "1998"}], "species": ["Si", "C"], "title": "LAMMPS Tersoff-ZBL potential for Si-C developed by Devanathan, Diaz de la Rubia, and Weber (1998) v000", "created_on": "2023-11-01 01:54:50.688552"}, "test": "EquilibriumCrystalStructure_A2B_tP6_131_i_e_CSi__TE_797499413755_001", "simulator-model": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000", "domain": "openkim.org", "test-result-id": "TE_797499413755_001-and-SM_578912636995_000-1698803994-tr", "created_on": "2023-11-01 01:59:58.403595"}, "created_on": "2023-11-01 01:59:58.403595", "inserted_on": "2023-11-01 01:59:58.461237", "latest": true}, -{"_id": {"$oid": "6541b11e34f4ef43cc7d3809"}, "property-id": "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt", "instance-id": {"$numberInt": "2"}, "prototype-label": {"source-value": "A2B_tP6_131_i_e"}, "stoichiometric-species": {"source-value": ["C", "Si"]}, "a": {"source-value": {"$numberDouble": "3.169"}, "source-unit": "angstrom", "si-unit": "m", "si-value": {"$numberDouble": "3.169e-10"}}, "cell-cauchy-stress": {"source-value": [{"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}], "source-unit": "eV/angstrom^3", "si-unit": "kg / m s^2", "si-value": [{"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}]}, "temperature": {"source-value": {"$numberDouble": "0.0"}, "source-unit": "K", "si-unit": "K", "si-value": {"$numberDouble": "0.0"}}, "parameter-names": {"source-value": ["c/a", "z2"]}, "parameter-values": {"source-value": [{"$numberDouble": "2.2225623"}, {"$numberDouble": "0.6108297"}]}, "meta": {"uuid": "TE_797499413755_001-and-SM_578912636995_000-1698803994-tr", "path": "tr/TE_797499413755_001-and-SM_578912636995_000-1698803994-tr", "type": "tr", "_id": "TE_797499413755_001-and-SM_578912636995_000-1698803994-tr", "runner": {"extended-id": "EquilibriumCrystalStructure_A2B_tP6_131_i_e_CSi__TE_797499413755_001", "short-id": "TE_797499413755_001", "kimid-prefix": "EquilibriumCrystalStructure_A2B_tP6_131_i_e_CSi", "kimid-typecode": "te", "kimid-number": "797499413755", "kimid-version": "001", "kimid-version-as-integer": {"$numberInt": "1"}, "name": "EquilibriumCrystalStructure_A2B_tP6_131_i_e_CSi", "type": "te", "kimnum": "797499413755", "version": {"$numberInt": "1"}, "shortcode": "TE_797499413755", "kimcode": "EquilibriumCrystalStructure_A2B_tP6_131_i_e_CSi__TE_797499413755_001", "path": "te/EquilibriumCrystalStructure_A2B_tP6_131_i_e_CSi__TE_797499413755_001", "approved": true, "_id": "EquilibriumCrystalStructure_A2B_tP6_131_i_e_CSi__TE_797499413755_001", "makeable": true, "runner": true, "driver": {"extended-id": "EquilibriumCrystalStructure__TD_457028483760_001", "short-id": "TD_457028483760_001", "kimid-prefix": "EquilibriumCrystalStructure", "kimid-typecode": "td", "kimid-number": "457028483760", "kimid-version": "001", "kimid-version-as-integer": {"$numberInt": "1"}, "name": "EquilibriumCrystalStructure", "type": "td", "kimnum": "457028483760", "version": {"$numberInt": "1"}, "shortcode": "TD_457028483760", "kimcode": "EquilibriumCrystalStructure__TD_457028483760_001", "path": "td/EquilibriumCrystalStructure__TD_457028483760_001", "approved": true, "_id": "EquilibriumCrystalStructure__TD_457028483760_001", "makeable": true, "driver": true, "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.", "developer": ["4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8"], "doi": "10.25950/e8a7ed84", "domain": "openkim.org", "executables": ["runner", "scripts/get_species_combos.py", "scripts/get_taken_rd_kimnums.py", "test_template/runner"], "funding": [{"award-number": "NSF DMR-1834251", "award-title": "Collaborative Research: Reliable Materials Simulation based on the Knowledgebase of Interatomic Models (KIM)", "funder-identifier": "https://doi.org/10.13039/100000001", "funder-identifier-type": "Crossref Funder ID", "funder-name": "National Science Foundation", "scheme-uri": "http://doi.org/"}], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "properties": ["tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal", "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt"], "publication-year": "2023", "simulator-name": "ase", "source-citations": [{"abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Curtarolo, Stefano and Setyawan, Wahyu and Wang, Shidong and Xue, Junkai and Yang, Kesong and Taylor, Richard H. and Nelson, Lance J. and Hart, Gus L.W. and Sanvito, Stefano and Buongiorno-Nardelli, Marco and Mingo, Natalio and Levy, Ohad", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TD_457028483760_001a", "recordtype": "article", "title": "{AFLOWLIB.ORG}: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}, {"abstract": "To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it \u2014 all while considering the diversity of users\u2019 experience levels and usage needs. The recently formulated FAIR\u00a0principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow.org, a web ecosystem developed to provide FAIR-compliant access to the AFLOW\u00a0databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow.org\u00a0goes beyond data-access by providing applications to important features of the AFLOW\u00a0software\u00a0[1], assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW\u00a0tutorials and materials science education to a global and diverse audiences will also be presented.", "author": "Esters, Marco and Oses, Corey and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Hicks, David and Mehl, Michael J. and Rose, Frisco and Smolyanyuk, Andriy and Calzolari, Arrigo and Campilongo, Xiomara and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111808", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "Autonomous materials science, Materials genome initiative, aflow, Computational ecosystems, Online tools, Database, Ab initio", "pages": "111808", "recordkey": "TD_457028483760_001b", "recordtype": "article", "title": "aflow.org: A web ecosystem of databases, software and tools", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622005195", "volume": "216", "year": "2023"}, {"abstract": "The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets \u2014 facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems.", "author": "Oses, Corey and Esters, Marco and Hicks, David and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Mehl, Michael J. and Smolyanyuk, Andriy and Campilongo, Xiomara and {van de Walle}, Axel and Schroers, Jan and Kusne, A. Gilad and Takeuchi, Ichiro and Zurek, Eva and Nardelli, Marco Buongiorno and Fornari, Marco and Lederer, Yoav and Levy, Ohad and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111889", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "AFLOW, Autonomous computation, Machine learning, Workflows", "pages": "111889", "recordkey": "TD_457028483760_001c", "recordtype": "article", "title": "aflow++: A {C}++ framework for autonomous materials design", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622006000", "volume": "217", "year": "2023"}], "title": "Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001", "created_on": "2023-11-01 01:53:42.625615"}, "dependencies": [], "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for CSi in AFLOW crystal prototype A2B_tP6_131_i_e at zero temperature and applied stress by performing symmetry-constrained relaxation. The parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are: a, c/a, z2. The initial guess for these parameters is:\n3.1802, 2.1648324, 0.59917023, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/TET/C2Si1_ICSD_187721/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:5833b7dc10cc9964\n", "developer": ["4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8", "4d62befd-21c4-42b8-a472-86132e6591f3", "c4d2afd1-647e-4347-ae94-5e4772c16883"], "disclaimer": "Computer generated", "domain": "openkim.org", "executables": ["runner"], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "matching-models": ["standard-models"], "publication-year": "2023", "source-citations": [{"abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Stefano Curtarolo and Wahyu Setyawan and Shidong Wang and Junkai Xue and Kesong Yang and Richard H. Taylor and Lance J. Nelson and Gus L.W. Hart and Stefano Sanvito and Marco Buongiorno-Nardelli and Natalio Mingo and Ohad Levy", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TE_797499413755_001a", "recordtype": "article", "title": "AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}], "species": ["C", "Si"], "test-driver": "EquilibriumCrystalStructure__TD_457028483760_001", "title": "Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype A2B_tP6_131_i_e v001", "created_on": "2023-11-01 01:54:08.786215"}, "subject": {"extended-id": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000", "short-id": "SM_578912636995_000", "kimid-prefix": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC", "kimid-typecode": "sm", "kimid-number": "578912636995", "kimid-version": "000", "kimid-version-as-integer": {"$numberInt": "0"}, "name": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC", "type": "sm", "kimnum": "578912636995", "version": {"$numberInt": "0"}, "shortcode": "SM_578912636995", "kimcode": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000", "path": "sm/Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000", "approved": true, "_id": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000", "makeable": true, "subject": true, "driver": false, "content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/C.html#C-Si)", "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "description": "We have calculated the displacement threshold energies (Ed) for C and Si primary knock-on atoms (PKA) in \u03b2-SiC using molecular dynamic simulations. The interactions between atoms were modeled using a modified form of the Tersoff potential in combination with a realistic repulsive potential obtained from density-functional theory calculations. The simulation cell was cubic, contained 8000 atoms and had periodic boundaries. The temperature of the simulation was about 150 K. Our results indicate strong anisotropy in the Ed values for both Si and C PKA. The displacement threshold for Si varies from about 36 eV along [001] to 113 eV along [111], while Ed for C varies from 28 eV along [111] to 71 eV along [111]. These results are in good agreement with experimental observations.", "developer": ["efdb2189-a0b2-40f4-b2e1-bca4423f583f", "d5c826b2-1048-431c-bab6-0347f1c80c45", "533747fa-ca92-4ba4-8ad4-92c6c638b23c"], "doi": "10.25950/ab249ae7", "domain": "openkim.org", "kim-api-version": "2.1", "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "potential-type": "tersoff", "publication-year": "2019", "simulator-name": "LAMMPS", "simulator-potential": "tersoff/zbl", "source-citations": [{"author": "Devanathan, R. and de la Rubia, T. Diaz and Weber, W.J.", "doi": "10.1016/S0022-3115(97)00304-8", "issn": "0022-3115", "journal": "Journal of Nuclear Materials", "number": "1", "pages": "47--52", "recordkey": "SM_578912636995_000a", "recordprimary": "recordprimary", "recordtype": "article", "title": "Displacement threshold energies in \u03b2-SiC", "url": "http://www.sciencedirect.com/science/article/pii/S0022311597003048", "volume": "253", "year": "1998"}], "species": ["Si", "C"], "title": "LAMMPS Tersoff-ZBL potential for Si-C developed by Devanathan, Diaz de la Rubia, and Weber (1998) v000", "created_on": "2023-11-01 01:54:50.688552"}, "test": "EquilibriumCrystalStructure_A2B_tP6_131_i_e_CSi__TE_797499413755_001", "simulator-model": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000", "domain": "openkim.org", "test-result-id": "TE_797499413755_001-and-SM_578912636995_000-1698803994-tr", "created_on": "2023-11-01 01:59:58.403595"}, "created_on": "2023-11-01 01:59:58.403595", "inserted_on": "2023-11-01 01:59:58.531878", "latest": false}, -{"_id": {"$oid": "6541b15234f4ef43cc7d380a"}, "property-id": "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal", "instance-id": {"$numberInt": "1"}, "prototype-label": {"source-value": "A_cI82_217_acgh"}, "stoichiometric-species": {"source-value": ["Si"]}, "a": {"source-value": {"$numberDouble": "12.4268"}, "source-unit": "angstrom", "si-unit": "m", "si-value": {"$numberDouble": "1.24268e-09"}}, "binding-potential-energy-per-atom": {"source-value": {"$numberDouble": "-4.4874423728810635"}, "source-unit": "eV", "si-unit": "kg m^2 / s^2", "si-value": {"$numberDouble": "-7.189675316251555e-19"}}, "binding-potential-energy-per-formula": {"source-value": {"$numberDouble": "-4.4874423728810635"}, "source-unit": "eV", "si-unit": "kg m^2 / s^2", "si-value": {"$numberDouble": "-7.189675316251555e-19"}}, "parameter-names": {"source-value": ["x2", "x3", "z3", "x4", "y4", "z4"]}, "parameter-values": {"source-value": [{"$numberDouble": "0.10824819"}, {"$numberDouble": "0.067515593"}, {"$numberDouble": "0.29058355"}, {"$numberDouble": "0.522952"}, {"$numberDouble": "0.86749908"}, {"$numberDouble": "0.73568678"}]}, "meta": {"uuid": "TE_858705144968_001-and-SM_578912636995_000-1698803999-tr", "path": "tr/TE_858705144968_001-and-SM_578912636995_000-1698803999-tr", "type": "tr", "_id": "TE_858705144968_001-and-SM_578912636995_000-1698803999-tr", "runner": {"extended-id": "EquilibriumCrystalStructure_A_cI82_217_acgh_Si__TE_858705144968_001", "short-id": "TE_858705144968_001", "kimid-prefix": "EquilibriumCrystalStructure_A_cI82_217_acgh_Si", "kimid-typecode": "te", "kimid-number": "858705144968", "kimid-version": "001", "kimid-version-as-integer": {"$numberInt": "1"}, "name": "EquilibriumCrystalStructure_A_cI82_217_acgh_Si", "type": "te", "kimnum": "858705144968", "version": {"$numberInt": "1"}, "shortcode": "TE_858705144968", "kimcode": "EquilibriumCrystalStructure_A_cI82_217_acgh_Si__TE_858705144968_001", "path": "te/EquilibriumCrystalStructure_A_cI82_217_acgh_Si__TE_858705144968_001", "approved": true, "_id": "EquilibriumCrystalStructure_A_cI82_217_acgh_Si__TE_858705144968_001", "makeable": true, "runner": true, "driver": {"extended-id": "EquilibriumCrystalStructure__TD_457028483760_001", "short-id": "TD_457028483760_001", "kimid-prefix": "EquilibriumCrystalStructure", "kimid-typecode": "td", "kimid-number": "457028483760", "kimid-version": "001", "kimid-version-as-integer": {"$numberInt": "1"}, "name": "EquilibriumCrystalStructure", "type": "td", "kimnum": "457028483760", "version": {"$numberInt": "1"}, "shortcode": "TD_457028483760", "kimcode": "EquilibriumCrystalStructure__TD_457028483760_001", "path": "td/EquilibriumCrystalStructure__TD_457028483760_001", "approved": true, "_id": "EquilibriumCrystalStructure__TD_457028483760_001", "makeable": true, "driver": true, "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.", "developer": ["4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8"], "doi": "10.25950/e8a7ed84", "domain": "openkim.org", "executables": ["runner", "scripts/get_species_combos.py", "scripts/get_taken_rd_kimnums.py", "test_template/runner"], "funding": [{"award-number": "NSF DMR-1834251", "award-title": "Collaborative Research: Reliable Materials Simulation based on the Knowledgebase of Interatomic Models (KIM)", "funder-identifier": "https://doi.org/10.13039/100000001", "funder-identifier-type": "Crossref Funder ID", "funder-name": "National Science Foundation", "scheme-uri": "http://doi.org/"}], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "properties": ["tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal", "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt"], "publication-year": "2023", "simulator-name": "ase", "source-citations": [{"abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Curtarolo, Stefano and Setyawan, Wahyu and Wang, Shidong and Xue, Junkai and Yang, Kesong and Taylor, Richard H. and Nelson, Lance J. and Hart, Gus L.W. and Sanvito, Stefano and Buongiorno-Nardelli, Marco and Mingo, Natalio and Levy, Ohad", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TD_457028483760_001a", "recordtype": "article", "title": "{AFLOWLIB.ORG}: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}, {"abstract": "To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it \u2014 all while considering the diversity of users\u2019 experience levels and usage needs. The recently formulated FAIR\u00a0principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow.org, a web ecosystem developed to provide FAIR-compliant access to the AFLOW\u00a0databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow.org\u00a0goes beyond data-access by providing applications to important features of the AFLOW\u00a0software\u00a0[1], assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW\u00a0tutorials and materials science education to a global and diverse audiences will also be presented.", "author": "Esters, Marco and Oses, Corey and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Hicks, David and Mehl, Michael J. and Rose, Frisco and Smolyanyuk, Andriy and Calzolari, Arrigo and Campilongo, Xiomara and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111808", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "Autonomous materials science, Materials genome initiative, aflow, Computational ecosystems, Online tools, Database, Ab initio", "pages": "111808", "recordkey": "TD_457028483760_001b", "recordtype": "article", "title": "aflow.org: A web ecosystem of databases, software and tools", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622005195", "volume": "216", "year": "2023"}, {"abstract": "The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets \u2014 facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems.", "author": "Oses, Corey and Esters, Marco and Hicks, David and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Mehl, Michael J. and Smolyanyuk, Andriy and Campilongo, Xiomara and {van de Walle}, Axel and Schroers, Jan and Kusne, A. Gilad and Takeuchi, Ichiro and Zurek, Eva and Nardelli, Marco Buongiorno and Fornari, Marco and Lederer, Yoav and Levy, Ohad and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111889", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "AFLOW, Autonomous computation, Machine learning, Workflows", "pages": "111889", "recordkey": "TD_457028483760_001c", "recordtype": "article", "title": "aflow++: A {C}++ framework for autonomous materials design", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622006000", "volume": "217", "year": "2023"}], "title": "Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001", "created_on": "2023-11-01 01:53:42.625615"}, "dependencies": [], "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI82_217_acgh at zero temperature and applied stress by performing symmetry-constrained relaxation. The parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are: a, x2, x3, z3, x4, y4, z4. The initial guess for these parameters is:\n12.484, 0.60872638, 0.067937819, 0.29127613, 0.022996208, 0.36892608, 0.23626523, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/BCC/Si1_ICSD_189395/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:474bef052b06e59a\n", "developer": ["4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8", "4d62befd-21c4-42b8-a472-86132e6591f3", "c4d2afd1-647e-4347-ae94-5e4772c16883"], "disclaimer": "Computer generated", "domain": "openkim.org", "executables": ["runner"], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "matching-models": ["standard-models"], "publication-year": "2023", "source-citations": [{"abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. 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This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Stefano Curtarolo and Wahyu Setyawan and Shidong Wang and Junkai Xue and Kesong Yang and Richard H. Taylor and Lance J. Nelson and Gus L.W. 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The interactions between atoms were modeled using a modified form of the Tersoff potential in combination with a realistic repulsive potential obtained from density-functional theory calculations. The simulation cell was cubic, contained 8000 atoms and had periodic boundaries. The temperature of the simulation was about 150 K. Our results indicate strong anisotropy in the Ed values for both Si and C PKA. The displacement threshold for Si varies from about 36 eV along [001] to 113 eV along [111], while Ed for C varies from 28 eV along [111] to 71 eV along [111]. These results are in good agreement with experimental observations.", "developer": ["efdb2189-a0b2-40f4-b2e1-bca4423f583f", "d5c826b2-1048-431c-bab6-0347f1c80c45", "533747fa-ca92-4ba4-8ad4-92c6c638b23c"], "doi": "10.25950/ab249ae7", "domain": "openkim.org", "kim-api-version": "2.1", "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "potential-type": "tersoff", "publication-year": "2019", "simulator-name": "LAMMPS", "simulator-potential": "tersoff/zbl", "source-citations": [{"author": "Devanathan, R. and de la Rubia, T. 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No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.", "developer": ["4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8"], "doi": "10.25950/e8a7ed84", "domain": "openkim.org", "executables": ["runner", "scripts/get_species_combos.py", "scripts/get_taken_rd_kimnums.py", "test_template/runner"], "funding": [{"award-number": "NSF DMR-1834251", "award-title": "Collaborative Research: Reliable Materials Simulation based on the Knowledgebase of Interatomic Models (KIM)", "funder-identifier": "https://doi.org/10.13039/100000001", "funder-identifier-type": "Crossref Funder ID", "funder-name": "National Science Foundation", "scheme-uri": "http://doi.org/"}], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "properties": ["tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal", "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt"], "publication-year": "2023", "simulator-name": "ase", "source-citations": [{"abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Curtarolo, Stefano and Setyawan, Wahyu and Wang, Shidong and Xue, Junkai and Yang, Kesong and Taylor, Richard H. and Nelson, Lance J. and Hart, Gus L.W. and Sanvito, Stefano and Buongiorno-Nardelli, Marco and Mingo, Natalio and Levy, Ohad", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TD_457028483760_001a", "recordtype": "article", "title": "{AFLOWLIB.ORG}: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}, {"abstract": "To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it \u2014 all while considering the diversity of users\u2019 experience levels and usage needs. The recently formulated FAIR\u00a0principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow.org, a web ecosystem developed to provide FAIR-compliant access to the AFLOW\u00a0databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow.org\u00a0goes beyond data-access by providing applications to important features of the AFLOW\u00a0software\u00a0[1], assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW\u00a0tutorials and materials science education to a global and diverse audiences will also be presented.", "author": "Esters, Marco and Oses, Corey and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Hicks, David and Mehl, Michael J. and Rose, Frisco and Smolyanyuk, Andriy and Calzolari, Arrigo and Campilongo, Xiomara and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111808", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "Autonomous materials science, Materials genome initiative, aflow, Computational ecosystems, Online tools, Database, Ab initio", "pages": "111808", "recordkey": "TD_457028483760_001b", "recordtype": "article", "title": "aflow.org: A web ecosystem of databases, software and tools", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622005195", "volume": "216", "year": "2023"}, {"abstract": "The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets \u2014 facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems.", "author": "Oses, Corey and Esters, Marco and Hicks, David and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Mehl, Michael J. and Smolyanyuk, Andriy and Campilongo, Xiomara and {van de Walle}, Axel and Schroers, Jan and Kusne, A. Gilad and Takeuchi, Ichiro and Zurek, Eva and Nardelli, Marco Buongiorno and Fornari, Marco and Lederer, Yoav and Levy, Ohad and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111889", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "AFLOW, Autonomous computation, Machine learning, Workflows", "pages": "111889", "recordkey": "TD_457028483760_001c", "recordtype": "article", "title": "aflow++: A {C}++ framework for autonomous materials design", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622006000", "volume": "217", "year": "2023"}], "title": "Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001", "created_on": "2023-11-01 01:53:42.625615"}, "dependencies": [], "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI82_217_acgh at zero temperature and applied stress by performing symmetry-constrained relaxation. The parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are: a, x2, x3, z3, x4, y4, z4. The initial guess for these parameters is:\n12.484, 0.60872638, 0.067937819, 0.29127613, 0.022996208, 0.36892608, 0.23626523, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/BCC/Si1_ICSD_189395/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:474bef052b06e59a\n", "developer": ["4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8", "4d62befd-21c4-42b8-a472-86132e6591f3", "c4d2afd1-647e-4347-ae94-5e4772c16883"], "disclaimer": "Computer generated", "domain": "openkim.org", "executables": ["runner"], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "matching-models": ["standard-models"], "publication-year": "2023", "source-citations": [{"abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. 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Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Curtarolo, Stefano and Setyawan, Wahyu and Wang, Shidong and Xue, Junkai and Yang, Kesong and Taylor, Richard H. and Nelson, Lance J. and Hart, Gus L.W. and Sanvito, Stefano and Buongiorno-Nardelli, Marco and Mingo, Natalio and Levy, Ohad", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TD_457028483760_001a", "recordtype": "article", "title": "{AFLOWLIB.ORG}: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}, {"abstract": "To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it \u2014 all while considering the diversity of users\u2019 experience levels and usage needs. The recently formulated FAIR\u00a0principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow.org, a web ecosystem developed to provide FAIR-compliant access to the AFLOW\u00a0databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow.org\u00a0goes beyond data-access by providing applications to important features of the AFLOW\u00a0software\u00a0[1], assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW\u00a0tutorials and materials science education to a global and diverse audiences will also be presented.", "author": "Esters, Marco and Oses, Corey and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Hicks, David and Mehl, Michael J. and Rose, Frisco and Smolyanyuk, Andriy and Calzolari, Arrigo and Campilongo, Xiomara and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111808", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "Autonomous materials science, Materials genome initiative, aflow, Computational ecosystems, Online tools, Database, Ab initio", "pages": "111808", "recordkey": "TD_457028483760_001b", "recordtype": "article", "title": "aflow.org: A web ecosystem of databases, software and tools", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622005195", "volume": "216", "year": "2023"}, {"abstract": "The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets \u2014 facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems.", "author": "Oses, Corey and Esters, Marco and Hicks, David and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Mehl, Michael J. and Smolyanyuk, Andriy and Campilongo, Xiomara and {van de Walle}, Axel and Schroers, Jan and Kusne, A. Gilad and Takeuchi, Ichiro and Zurek, Eva and Nardelli, Marco Buongiorno and Fornari, Marco and Lederer, Yoav and Levy, Ohad and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111889", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "AFLOW, Autonomous computation, Machine learning, Workflows", "pages": "111889", "recordkey": "TD_457028483760_001c", "recordtype": "article", "title": "aflow++: A {C}++ framework for autonomous materials design", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622006000", "volume": "217", "year": "2023"}], "title": "Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001", "created_on": "2023-11-01 01:53:42.625615"}, "dependencies": [], "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC16_12_4i at zero temperature and applied stress by performing symmetry-constrained relaxation. The parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are: a, b/a, c/a, beta, x1, z1, x2, z2, x3, z3, x4, z4. The initial guess for these parameters is:\n13.9056, 0.27794558, 1.0489443, 154.3362, 0.18156111, 0.12588526, 0.90562063, 0.34640648, 0.15579867, 0.9429254, 0.14139464, 0.41433526, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/MCL/Si1_ICSD_181909/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:f731cf9724e27115\n", "developer": ["4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8", "4d62befd-21c4-42b8-a472-86132e6591f3", "c4d2afd1-647e-4347-ae94-5e4772c16883"], "disclaimer": "Computer generated", "domain": "openkim.org", "executables": ["runner"], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "matching-models": ["standard-models"], "publication-year": "2023", "source-citations": [{"abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Stefano Curtarolo and Wahyu Setyawan and Shidong Wang and Junkai Xue and Kesong Yang and Richard H. Taylor and Lance J. Nelson and Gus L.W. Hart and Stefano Sanvito and Marco Buongiorno-Nardelli and Natalio Mingo and Ohad Levy", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TE_709261317000_001a", "recordtype": "article", "title": "AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}], "species": ["Si"], "test-driver": "EquilibriumCrystalStructure__TD_457028483760_001", "title": "Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC16_12_4i v001", "created_on": "2023-11-01 01:54:22.057279"}, "subject": {"extended-id": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000", "short-id": "SM_578912636995_000", "kimid-prefix": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC", "kimid-typecode": "sm", "kimid-number": "578912636995", "kimid-version": "000", "kimid-version-as-integer": {"$numberInt": "0"}, "name": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC", "type": "sm", "kimnum": "578912636995", "version": {"$numberInt": "0"}, "shortcode": "SM_578912636995", "kimcode": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000", "path": "sm/Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000", "approved": true, "_id": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000", "makeable": true, "subject": true, "driver": false, "content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/C.html#C-Si)", "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "description": "We have calculated the displacement threshold energies (Ed) for C and Si primary knock-on atoms (PKA) in \u03b2-SiC using molecular dynamic simulations. The interactions between atoms were modeled using a modified form of the Tersoff potential in combination with a realistic repulsive potential obtained from density-functional theory calculations. The simulation cell was cubic, contained 8000 atoms and had periodic boundaries. The temperature of the simulation was about 150 K. Our results indicate strong anisotropy in the Ed values for both Si and C PKA. The displacement threshold for Si varies from about 36 eV along [001] to 113 eV along [111], while Ed for C varies from 28 eV along [111] to 71 eV along [111]. These results are in good agreement with experimental observations.", "developer": ["efdb2189-a0b2-40f4-b2e1-bca4423f583f", "d5c826b2-1048-431c-bab6-0347f1c80c45", "533747fa-ca92-4ba4-8ad4-92c6c638b23c"], "doi": "10.25950/ab249ae7", "domain": "openkim.org", "kim-api-version": "2.1", "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "potential-type": "tersoff", "publication-year": "2019", "simulator-name": "LAMMPS", "simulator-potential": "tersoff/zbl", "source-citations": [{"author": "Devanathan, R. and de la Rubia, T. Diaz and Weber, W.J.", "doi": "10.1016/S0022-3115(97)00304-8", "issn": "0022-3115", "journal": "Journal of Nuclear Materials", "number": "1", "pages": "47--52", "recordkey": "SM_578912636995_000a", "recordprimary": "recordprimary", "recordtype": "article", "title": "Displacement threshold energies in \u03b2-SiC", "url": "http://www.sciencedirect.com/science/article/pii/S0022311597003048", "volume": "253", "year": "1998"}], "species": ["Si", "C"], "title": "LAMMPS Tersoff-ZBL potential for Si-C developed by Devanathan, Diaz de la Rubia, and Weber (1998) v000", "created_on": "2023-11-01 01:54:50.688552"}, "test": "EquilibriumCrystalStructure_A_mC16_12_4i_Si__TE_709261317000_001", "simulator-model": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000", "domain": "openkim.org", "test-result-id": "TE_709261317000_001-and-SM_578912636995_000-1698804051-tr", "created_on": "2023-11-01 02:00:57.256709"}, "created_on": "2023-11-01 02:00:57.256709", "inserted_on": "2023-11-01 02:00:57.319159", "latest": true}, -{"_id": {"$oid": "6541b15934f4ef43cc7d380d"}, "property-id": "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt", "instance-id": {"$numberInt": "2"}, "prototype-label": {"source-value": "A_mC16_12_4i"}, "stoichiometric-species": {"source-value": ["Si"]}, "a": {"source-value": {"$numberDouble": "13.8171"}, "source-unit": "angstrom", "si-unit": "m", "si-value": {"$numberDouble": "1.38171e-09"}}, "cell-cauchy-stress": {"source-value": [{"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}], "source-unit": "eV/angstrom^3", "si-unit": "kg / m s^2", "si-value": [{"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}]}, "temperature": {"source-value": {"$numberDouble": "0.0"}, "source-unit": "K", "si-unit": "K", "si-value": {"$numberDouble": "0.0"}}, "parameter-names": {"source-value": ["b/a", "c/a", "beta", "x1", "z1", "x2", "z2", "x3", "z3", "x4", "z4"]}, "parameter-values": {"source-value": [{"$numberDouble": "0.2811878"}, {"$numberDouble": "0.4577082"}, {"$numberDouble": "83.1833"}, {"$numberDouble": "0.055358331"}, {"$numberDouble": "0.12639095"}, {"$numberDouble": "0.55782121"}, {"$numberDouble": "0.34688083"}, {"$numberDouble": "0.21397708"}, {"$numberDouble": "0.94406661"}, {"$numberDouble": "0.72595349"}, {"$numberDouble": "0.41874677"}]}, "library-prototype-label": {"source-value": "A_mC16_12_4i-001"}, "short-name": {"source-value": "M-carbon"}, "meta": {"uuid": "TE_709261317000_001-and-SM_578912636995_000-1698804051-tr", "path": "tr/TE_709261317000_001-and-SM_578912636995_000-1698804051-tr", "type": "tr", "_id": "TE_709261317000_001-and-SM_578912636995_000-1698804051-tr", "runner": {"extended-id": "EquilibriumCrystalStructure_A_mC16_12_4i_Si__TE_709261317000_001", "short-id": "TE_709261317000_001", "kimid-prefix": "EquilibriumCrystalStructure_A_mC16_12_4i_Si", "kimid-typecode": "te", "kimid-number": "709261317000", "kimid-version": "001", "kimid-version-as-integer": {"$numberInt": "1"}, "name": "EquilibriumCrystalStructure_A_mC16_12_4i_Si", "type": "te", "kimnum": "709261317000", "version": {"$numberInt": "1"}, "shortcode": "TE_709261317000", "kimcode": "EquilibriumCrystalStructure_A_mC16_12_4i_Si__TE_709261317000_001", "path": "te/EquilibriumCrystalStructure_A_mC16_12_4i_Si__TE_709261317000_001", "approved": true, "_id": "EquilibriumCrystalStructure_A_mC16_12_4i_Si__TE_709261317000_001", "makeable": true, "runner": true, "driver": {"extended-id": "EquilibriumCrystalStructure__TD_457028483760_001", "short-id": "TD_457028483760_001", "kimid-prefix": "EquilibriumCrystalStructure", "kimid-typecode": "td", "kimid-number": "457028483760", "kimid-version": "001", "kimid-version-as-integer": {"$numberInt": "1"}, "name": "EquilibriumCrystalStructure", "type": "td", "kimnum": "457028483760", "version": {"$numberInt": "1"}, "shortcode": "TD_457028483760", "kimcode": "EquilibriumCrystalStructure__TD_457028483760_001", "path": "td/EquilibriumCrystalStructure__TD_457028483760_001", "approved": true, "_id": "EquilibriumCrystalStructure__TD_457028483760_001", "makeable": true, "driver": true, "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.", "developer": ["4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8"], "doi": "10.25950/e8a7ed84", "domain": "openkim.org", "executables": ["runner", "scripts/get_species_combos.py", "scripts/get_taken_rd_kimnums.py", "test_template/runner"], "funding": [{"award-number": "NSF DMR-1834251", "award-title": "Collaborative Research: Reliable Materials Simulation based on the Knowledgebase of Interatomic Models (KIM)", "funder-identifier": "https://doi.org/10.13039/100000001", "funder-identifier-type": "Crossref Funder ID", "funder-name": "National Science Foundation", "scheme-uri": "http://doi.org/"}], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "properties": ["tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal", "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt"], "publication-year": "2023", "simulator-name": "ase", "source-citations": [{"abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Curtarolo, Stefano and Setyawan, Wahyu and Wang, Shidong and Xue, Junkai and Yang, Kesong and Taylor, Richard H. and Nelson, Lance J. and Hart, Gus L.W. and Sanvito, Stefano and Buongiorno-Nardelli, Marco and Mingo, Natalio and Levy, Ohad", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TD_457028483760_001a", "recordtype": "article", "title": "{AFLOWLIB.ORG}: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}, {"abstract": "To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it \u2014 all while considering the diversity of users\u2019 experience levels and usage needs. The recently formulated FAIR\u00a0principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow.org, a web ecosystem developed to provide FAIR-compliant access to the AFLOW\u00a0databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow.org\u00a0goes beyond data-access by providing applications to important features of the AFLOW\u00a0software\u00a0[1], assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW\u00a0tutorials and materials science education to a global and diverse audiences will also be presented.", "author": "Esters, Marco and Oses, Corey and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Hicks, David and Mehl, Michael J. and Rose, Frisco and Smolyanyuk, Andriy and Calzolari, Arrigo and Campilongo, Xiomara and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111808", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "Autonomous materials science, Materials genome initiative, aflow, Computational ecosystems, Online tools, Database, Ab initio", "pages": "111808", "recordkey": "TD_457028483760_001b", "recordtype": "article", "title": "aflow.org: A web ecosystem of databases, software and tools", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622005195", "volume": "216", "year": "2023"}, {"abstract": "The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets \u2014 facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems.", "author": "Oses, Corey and Esters, Marco and Hicks, David and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Mehl, Michael J. and Smolyanyuk, Andriy and Campilongo, Xiomara and {van de Walle}, Axel and Schroers, Jan and Kusne, A. Gilad and Takeuchi, Ichiro and Zurek, Eva and Nardelli, Marco Buongiorno and Fornari, Marco and Lederer, Yoav and Levy, Ohad and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111889", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "AFLOW, Autonomous computation, Machine learning, Workflows", "pages": "111889", "recordkey": "TD_457028483760_001c", "recordtype": "article", "title": "aflow++: A {C}++ framework for autonomous materials design", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622006000", "volume": "217", "year": "2023"}], "title": "Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001", "created_on": "2023-11-01 01:53:42.625615"}, "dependencies": [], "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC16_12_4i at zero temperature and applied stress by performing symmetry-constrained relaxation. The parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are: a, b/a, c/a, beta, x1, z1, x2, z2, x3, z3, x4, z4. The initial guess for these parameters is:\n13.9056, 0.27794558, 1.0489443, 154.3362, 0.18156111, 0.12588526, 0.90562063, 0.34640648, 0.15579867, 0.9429254, 0.14139464, 0.41433526, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/MCL/Si1_ICSD_181909/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:f731cf9724e27115\n", "developer": ["4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8", "4d62befd-21c4-42b8-a472-86132e6591f3", "c4d2afd1-647e-4347-ae94-5e4772c16883"], "disclaimer": "Computer generated", "domain": "openkim.org", "executables": ["runner"], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "matching-models": ["standard-models"], "publication-year": "2023", "source-citations": [{"abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Stefano Curtarolo and Wahyu Setyawan and Shidong Wang and Junkai Xue and Kesong Yang and Richard H. Taylor and Lance J. Nelson and Gus L.W. Hart and Stefano Sanvito and Marco Buongiorno-Nardelli and Natalio Mingo and Ohad Levy", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TE_709261317000_001a", "recordtype": "article", "title": "AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}], "species": ["Si"], "test-driver": "EquilibriumCrystalStructure__TD_457028483760_001", "title": "Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC16_12_4i v001", "created_on": "2023-11-01 01:54:22.057279"}, "subject": {"extended-id": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000", "short-id": "SM_578912636995_000", "kimid-prefix": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC", "kimid-typecode": "sm", "kimid-number": "578912636995", "kimid-version": "000", "kimid-version-as-integer": {"$numberInt": "0"}, "name": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC", "type": "sm", "kimnum": "578912636995", "version": {"$numberInt": "0"}, "shortcode": "SM_578912636995", "kimcode": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000", "path": "sm/Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000", "approved": true, "_id": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000", "makeable": true, "subject": true, "driver": false, "content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/C.html#C-Si)", "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "description": "We have calculated the displacement threshold energies (Ed) for C and Si primary knock-on atoms (PKA) in \u03b2-SiC using molecular dynamic simulations. The interactions between atoms were modeled using a modified form of the Tersoff potential in combination with a realistic repulsive potential obtained from density-functional theory calculations. The simulation cell was cubic, contained 8000 atoms and had periodic boundaries. The temperature of the simulation was about 150 K. Our results indicate strong anisotropy in the Ed values for both Si and C PKA. The displacement threshold for Si varies from about 36 eV along [001] to 113 eV along [111], while Ed for C varies from 28 eV along [111] to 71 eV along [111]. These results are in good agreement with experimental observations.", "developer": ["efdb2189-a0b2-40f4-b2e1-bca4423f583f", "d5c826b2-1048-431c-bab6-0347f1c80c45", "533747fa-ca92-4ba4-8ad4-92c6c638b23c"], "doi": "10.25950/ab249ae7", "domain": "openkim.org", "kim-api-version": "2.1", "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "potential-type": "tersoff", "publication-year": "2019", "simulator-name": "LAMMPS", "simulator-potential": "tersoff/zbl", "source-citations": [{"author": "Devanathan, R. and de la Rubia, T. Diaz and Weber, W.J.", "doi": "10.1016/S0022-3115(97)00304-8", "issn": "0022-3115", "journal": "Journal of Nuclear Materials", "number": "1", "pages": "47--52", "recordkey": "SM_578912636995_000a", "recordprimary": "recordprimary", "recordtype": "article", "title": "Displacement threshold energies in \u03b2-SiC", "url": "http://www.sciencedirect.com/science/article/pii/S0022311597003048", "volume": "253", "year": "1998"}], "species": ["Si", "C"], "title": "LAMMPS Tersoff-ZBL potential for Si-C developed by Devanathan, Diaz de la Rubia, and Weber (1998) v000", "created_on": "2023-11-01 01:54:50.688552"}, "test": "EquilibriumCrystalStructure_A_mC16_12_4i_Si__TE_709261317000_001", "simulator-model": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000", "domain": "openkim.org", "test-result-id": "TE_709261317000_001-and-SM_578912636995_000-1698804051-tr", "created_on": "2023-11-01 02:00:57.256709"}, "created_on": "2023-11-01 02:00:57.256709", "inserted_on": "2023-11-01 02:00:57.390252", "latest": false}, -{"_id": {"$oid": "6541b16034f4ef43cc7d380e"}, "property-id": "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal", "instance-id": {"$numberInt": "1"}, "prototype-label": {"source-value": "AB_hR6_160_3a_3a"}, "stoichiometric-species": {"source-value": ["S", "Zn"]}, "a": {"source-value": {"$numberDouble": "3.8225934"}, "source-unit": "angstrom", "si-unit": "m", "si-value": {"$numberDouble": "3.8225934e-10"}}, "binding-potential-energy-per-atom": {"source-value": {"$numberDouble": "-3.080004130545861"}, "source-unit": "eV", "si-unit": "kg m^2 / s^2", "si-value": {"$numberDouble": "-4.934710650584064e-19"}}, "binding-potential-energy-per-formula": {"source-value": {"$numberDouble": "-6.160008261091722"}, "source-unit": "eV", "si-unit": "kg m^2 / s^2", "si-value": {"$numberDouble": "-9.869421301168128e-19"}}, "parameter-names": {"source-value": ["c/a", "x1", "x2", "x3", "x4", "x5", "x6"]}, "parameter-values": {"source-value": [{"$numberDouble": "7.3484833"}, {"$numberDouble": "0.083342203"}, {"$numberDouble": "0.52778665"}, {"$numberDouble": "0.30556443"}, {"$numberDouble": "8.8694638e-06"}, {"$numberDouble": "0.44445331"}, {"$numberDouble": "0.22223109"}]}, "library-prototype-label": {"source-value": "AB_hR6_160_3a_3a-001"}, "short-name": {"source-value": "Moissanite 9R structure"}, "meta": {"uuid": "TE_368210937505_001-and-MO_503261197030_003-1698804058-tr", "path": "tr/TE_368210937505_001-and-MO_503261197030_003-1698804058-tr", "type": "tr", "_id": "TE_368210937505_001-and-MO_503261197030_003-1698804058-tr", "runner": {"extended-id": "EquilibriumCrystalStructure_AB_hR6_160_3a_3a_SZn__TE_368210937505_001", "short-id": "TE_368210937505_001", "kimid-prefix": "EquilibriumCrystalStructure_AB_hR6_160_3a_3a_SZn", "kimid-typecode": "te", "kimid-number": "368210937505", "kimid-version": "001", "kimid-version-as-integer": {"$numberInt": "1"}, "name": "EquilibriumCrystalStructure_AB_hR6_160_3a_3a_SZn", "type": "te", "kimnum": "368210937505", "version": {"$numberInt": "1"}, "shortcode": "TE_368210937505", "kimcode": "EquilibriumCrystalStructure_AB_hR6_160_3a_3a_SZn__TE_368210937505_001", "path": "te/EquilibriumCrystalStructure_AB_hR6_160_3a_3a_SZn__TE_368210937505_001", "approved": true, "_id": "EquilibriumCrystalStructure_AB_hR6_160_3a_3a_SZn__TE_368210937505_001", "makeable": true, "runner": true, "driver": {"extended-id": "EquilibriumCrystalStructure__TD_457028483760_001", "short-id": "TD_457028483760_001", "kimid-prefix": "EquilibriumCrystalStructure", "kimid-typecode": "td", "kimid-number": "457028483760", "kimid-version": "001", "kimid-version-as-integer": {"$numberInt": "1"}, "name": "EquilibriumCrystalStructure", "type": "td", "kimnum": "457028483760", "version": {"$numberInt": "1"}, "shortcode": "TD_457028483760", "kimcode": "EquilibriumCrystalStructure__TD_457028483760_001", "path": "td/EquilibriumCrystalStructure__TD_457028483760_001", "approved": true, "_id": "EquilibriumCrystalStructure__TD_457028483760_001", "makeable": true, "driver": true, "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.", "developer": ["4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8"], "doi": "10.25950/e8a7ed84", "domain": "openkim.org", "executables": ["runner", "scripts/get_species_combos.py", "scripts/get_taken_rd_kimnums.py", "test_template/runner"], "funding": [{"award-number": "NSF DMR-1834251", "award-title": "Collaborative Research: Reliable Materials Simulation based on the Knowledgebase of Interatomic Models (KIM)", "funder-identifier": "https://doi.org/10.13039/100000001", "funder-identifier-type": "Crossref Funder ID", "funder-name": "National Science Foundation", "scheme-uri": "http://doi.org/"}], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "properties": ["tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal", "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt"], "publication-year": "2023", "simulator-name": "ase", "source-citations": [{"abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Curtarolo, Stefano and Setyawan, Wahyu and Wang, Shidong and Xue, Junkai and Yang, Kesong and Taylor, Richard H. and Nelson, Lance J. and Hart, Gus L.W. and Sanvito, Stefano and Buongiorno-Nardelli, Marco and Mingo, Natalio and Levy, Ohad", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TD_457028483760_001a", "recordtype": "article", "title": "{AFLOWLIB.ORG}: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}, {"abstract": "To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it \u2014 all while considering the diversity of users\u2019 experience levels and usage needs. The recently formulated FAIR\u00a0principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow.org, a web ecosystem developed to provide FAIR-compliant access to the AFLOW\u00a0databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow.org\u00a0goes beyond data-access by providing applications to important features of the AFLOW\u00a0software\u00a0[1], assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW\u00a0tutorials and materials science education to a global and diverse audiences will also be presented.", "author": "Esters, Marco and Oses, Corey and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Hicks, David and Mehl, Michael J. and Rose, Frisco and Smolyanyuk, Andriy and Calzolari, Arrigo and Campilongo, Xiomara and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111808", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "Autonomous materials science, Materials genome initiative, aflow, Computational ecosystems, Online tools, Database, Ab initio", "pages": "111808", "recordkey": "TD_457028483760_001b", "recordtype": "article", "title": "aflow.org: A web ecosystem of databases, software and tools", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622005195", "volume": "216", "year": "2023"}, {"abstract": "The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets \u2014 facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems.", "author": "Oses, Corey and Esters, Marco and Hicks, David and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Mehl, Michael J. and Smolyanyuk, Andriy and Campilongo, Xiomara and {van de Walle}, Axel and Schroers, Jan and Kusne, A. Gilad and Takeuchi, Ichiro and Zurek, Eva and Nardelli, Marco Buongiorno and Fornari, Marco and Lederer, Yoav and Levy, Ohad and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111889", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "AFLOW, Autonomous computation, Machine learning, Workflows", "pages": "111889", "recordkey": "TD_457028483760_001c", "recordtype": "article", "title": "aflow++: A {C}++ framework for autonomous materials design", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622006000", "volume": "217", "year": "2023"}], "title": "Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001", "created_on": "2023-11-01 01:53:42.625615"}, "dependencies": [], "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hR6_160_3a_3a at zero temperature and applied stress by performing symmetry-constrained relaxation. The parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are: a, c/a, x1, x2, x3, x4, x5, x6. The initial guess for these parameters is:\n3.7978441, 7.359183, 0.91664127, 0.47218521, 0.6944472, 0.99998678, 0.55558152, 0.77777147, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/RHL/S1Zn1_ICSD_37373/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:020f47969d79c244\n", "developer": ["4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8", "4d62befd-21c4-42b8-a472-86132e6591f3", "c4d2afd1-647e-4347-ae94-5e4772c16883"], "disclaimer": "Computer generated", "domain": "openkim.org", "executables": ["runner"], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "matching-models": ["standard-models"], "publication-year": "2023", "source-citations": [{"abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Stefano Curtarolo and Wahyu Setyawan and Shidong Wang and Junkai Xue and Kesong Yang and Richard H. Taylor and Lance J. Nelson and Gus L.W. Hart and Stefano Sanvito and Marco Buongiorno-Nardelli and Natalio Mingo and Ohad Levy", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TE_368210937505_001a", "recordtype": "article", "title": "AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}], "species": ["S", "Zn"], "test-driver": "EquilibriumCrystalStructure__TD_457028483760_001", "title": "Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hR6_160_3a_3a v001", "created_on": "2023-11-01 01:53:48.435653"}, "subject": {"extended-id": "SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003", "short-id": "MO_503261197030_003", "kimid-prefix": "SW_ZhouWardMartin_2013_CdTeZnSeHgS", "kimid-typecode": "mo", "kimid-number": "503261197030", "kimid-version": "003", "kimid-version-as-integer": {"$numberInt": "3"}, "name": "SW_ZhouWardMartin_2013_CdTeZnSeHgS", "type": "mo", "kimnum": "503261197030", "version": {"$numberInt": "3"}, "shortcode": "MO_503261197030", "kimcode": "SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003", "path": "mo/SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003", "approved": true, "_id": "SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003", "makeable": true, "subject": true, "driver": {"extended-id": "SW__MD_335816936951_005", "short-id": "MD_335816936951_005", "kimid-prefix": "SW", "kimid-typecode": "md", "kimid-number": "335816936951", "kimid-version": "005", "kimid-version-as-integer": {"$numberInt": "5"}, "name": "SW", "type": "md", "kimnum": "335816936951", "version": {"$numberInt": "5"}, "shortcode": "MD_335816936951", "kimcode": "SW__MD_335816936951_005", "path": "md/SW__MD_335816936951_005", "approved": true, "_id": "SW__MD_335816936951_005", "makeable": true, "driver": true, "contributor-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "description": "This is a model driver for the generalized Stillinger-Weber (SW) potential, which includes both two-body and three-body terms. It was originally developed to describe interactions in solid and liquid forms of silicon. The key idea underlying the functional form is a geometric constraint introduced through the three-body term that preferences the ground state crystal structure. The generalized SW form includes support for multiple species. This driver is compatible with the SW potential implemented in LAMMPS, however the parameter format is different (see the README file for details). In timing tests, this driver is comparable to or somewhat faster than the implementation in LAMMPS.", "developer": ["0b33018e-bd5e-4255-be3b-4b7ea23e8347", "ab6d961d-2cfc-42a2-94b7-94343a4d7cf8"], "doi": "10.25950/934dca3e", "domain": "openkim.org", "executables": ["CreateDispatch.sh", "lammps_sw_2_kim_sw.py"], "implementer": ["5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "f9afb302-b4eb-4b55-a4e3-676ba64bfb77"], "kim-api-version": "2.2", "maintainer-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "publication-year": "2021", "simulator-potential-compatibility": [{"compatibility": "partial", "compatibility-notes": "This driver is consistent with 'pair_style sw' in the LAMMPS package, but the parameter file has a different format and the driver is less general than the LAMMPS implementation. Specifically, in the KIM parameter file, only independent pairwise parameters are read in and the three-body parameters are generated through geometric averaging. In addition, the costheta_0 parameter is assumed to be the same for all three-body interactions and the tolerance parameter introduced in LAMMPS for efficiency is not supported. See the README file for details. A Python utility \"lammps_sw_2_kim_sw.py\" is provided to translate LAMMPS 'pair_style sw' parameter files to the KIM model driver format.", "simulator-name": "LAMMPS", "simulator-potential": "sw"}], "source-citations": [{"author": "Stillinger, Frank H. and Weber, Thomas A.", "doi": "10.1103/PhysRevB.31.5262", "issue": "8", "journal": "Physical Review B", "month": "Apr", "pages": "5262--5271", "publisher": "American Physical Society", "recordkey": "MD_335816936951_005a", "recordprimary": "recordprimary", "recordtype": "article", "title": "Computer simulation of local order in condensed phases of silicon", "volume": "31", "year": "1985"}, {"author": "Tadmor, Ellad B. and Miller, Ronald E.", "doi": "10.1017/CBO9781139003582", "publisher": "Cambridge University Press", "recordkey": "MD_335816936951_005b", "recordtype": "book", "title": "Modeling Materials: {C}ontinuum, Atomistic and Multiscale Techniques", "year": "2011"}, {"author": "Zhou, X. W. and Ward, D. K. and Martin, J. E. and van Swol, F. B. and Cruz-Campa, J. L. and Zubia, D.", "doi": "10.1103/PhysRevB.88.085309", "issue": "8", "journal": "Physical Review {B}", "month": "Aug", "numpages": "14", "pages": "085309", "publisher": "American Physical Society", "recordkey": "MD_335816936951_005c", "recordtype": "article", "title": "Stillinger-Weber potential for the {II-VI} elements {Zn-Cd-Hg-S-Se-Te}", "volume": "88", "year": "2013"}], "title": "Stillinger-Weber (SW) Model Driver v005", "created_on": "2023-11-01 01:54:30.517344"}, "contributor-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "creator": "Mingjian Wen", "description": "Bulk and multilayered thin film crystals of II-VI semiconductor compounds are the leading materials for infrared sensing, gamma-ray detection, photovoltaics, and quantum dot lighting applications. The key to achieving high performance for these applications is reducing crystallographic defects. Unfortunately, past efforts to improve these materials have been prolonged due to a lack of understanding with regards to defect formation and evolution mechanisms. To enable high-fidelity and high-efficiency atomistic simulations of defect mechanisms, this paper develops a Stillinger-Weber interatomic potential database for semiconductor compounds composed of the major II-VI elements Zn, Cd, Hg, S, Se, and Te. The potential's fidelity is achieved by optimizing all the pertinent model parameters, by imposing reasonable energy trends to correctly capture the transformation between elemental, solid solution, and compound phases, and by capturing exactly the experimental cohesive energies, lattice constants, and bulk moduli of all binary compounds. Verification tests indicate that our model correctly predicts crystalline growth of all binary compounds during molecular dynamics simulations of vapor deposition. Two stringent cases convincingly show that our potential is applicable for a variety of compound configurations involving all the six elements considered here. In the first case, we demonstrate a successful molecular dynamics simulation of crystalline growth of an alloyed (Cd_0.28Zn_0.68Hg_0.04) (Te_0.20Se_0.18S_0.62) compound on a ZnS substrate. In the second case, we demonstrate the predictive power of our model on defects, such as misfit dislocations, stacking faults, and subgrain nucleation, using a complex growth simulation of ZnS/CdSe/HgTe multilayers that also contain all the six elements considered here. Using CdTe as a case study, a comprehensive comparison of our potential with literature potentials is also made. Finally, we also propose unique insights for improving the Stillinger-Weber potential in future developments.", "developer": ["4f4b2891-b27a-4e6d-aa56-6ffcb0e52407", "6d548606-2cec-46c9-8806-eceef4f2f487", "1271037f-5beb-4923-a3f6-fdef3702e459", "4c00b191-ab1c-4b16-87ce-7f0e5ea15749", "963af69b-0d9e-4d62-b343-3787080c71c5", "bc36536b-173b-415c-a84e-998469e21402"], "doi": "10.25950/8846e83d", "domain": "openkim.org", "implementer": ["5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6"], "kim-api-version": "2.0", "maintainer-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "model-driver": "SW__MD_335816936951_005", "potential-type": "sw", "publication-year": "2021", "source-citations": [{"author": "Stillinger, Frank H. and Weber, Thomas A.", "doi": "10.1103/PhysRevB.31.5262", "issue": "8", "journal": "Physical Review B", "month": "Apr", "pages": "5262--5271", "publisher": "American Physical Society", "recordkey": "MO_503261197030_003a", "recordtype": "article", "title": "Computer simulation of local order in condensed phases of silicon", "volume": "31", "year": "1985"}, {"author": "E. B. Tadmor and R. E. Miller", "publisher": "Cambridge University Press", "recordkey": "MO_503261197030_003b", "recordtype": "book", "title": "Modeling Materials: {C}ontinuum, Atomistic and Multiscale Techniques", "year": "2011"}, {"author": "Zhou, X. W. and Ward, D. K. and Martin, J. E. and van Swol, F. B. and Cruz-Campa, J. L. and Zubia, D.", "doi": "10.1103/PhysRevB.88.085309", "issue": "8", "journal": "Physical Review B", "month": "Aug", "numpages": "14", "pages": "085309", "publisher": "American Physical Society", "recordkey": "MO_503261197030_003c", "recordprimary": "recordprimary", "recordtype": "article", "title": "Stillinger--{W}eber potential for the {II}-{VI} elements {Zn}-{Cd}-{Hg}-{S}-{Se}-{Te}", "volume": "88", "year": "2013"}], "species": ["Cd", "Te", "Zn", "Se", "Hg", "S"], "title": "Stillinger-Weber potential for the Zn-Cd-Hg-S-Se-Te system developed by Zhou et al. (2013) v003", "created_on": "2023-11-01 01:54:32.517361"}, "test": "EquilibriumCrystalStructure_AB_hR6_160_3a_3a_SZn__TE_368210937505_001", "model": "SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003", "domain": "openkim.org", "test-result-id": "TE_368210937505_001-and-MO_503261197030_003-1698804058-tr", "created_on": "2023-11-01 02:01:04.266725"}, "created_on": "2023-11-01 02:01:04.266725", "inserted_on": "2023-11-01 02:01:04.347878", "latest": true}, -{"_id": {"$oid": "6541b16034f4ef43cc7d380f"}, "property-id": "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt", "instance-id": {"$numberInt": "2"}, "prototype-label": {"source-value": "AB_hR6_160_3a_3a"}, "stoichiometric-species": {"source-value": ["S", "Zn"]}, "a": {"source-value": {"$numberDouble": "3.8225934"}, "source-unit": "angstrom", "si-unit": "m", "si-value": {"$numberDouble": "3.8225934e-10"}}, "cell-cauchy-stress": {"source-value": [{"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}], "source-unit": "eV/angstrom^3", "si-unit": "kg / m s^2", "si-value": [{"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}]}, "temperature": {"source-value": {"$numberDouble": "0.0"}, "source-unit": "K", "si-unit": "K", "si-value": {"$numberDouble": "0.0"}}, "parameter-names": {"source-value": ["c/a", "x1", "x2", "x3", "x4", "x5", "x6"]}, "parameter-values": {"source-value": [{"$numberDouble": "7.3484833"}, {"$numberDouble": "0.083342203"}, {"$numberDouble": "0.52778665"}, {"$numberDouble": "0.30556443"}, {"$numberDouble": "8.8694638e-06"}, {"$numberDouble": "0.44445331"}, {"$numberDouble": "0.22223109"}]}, "library-prototype-label": {"source-value": "AB_hR6_160_3a_3a-001"}, "short-name": {"source-value": "Moissanite 9R structure"}, "meta": {"uuid": "TE_368210937505_001-and-MO_503261197030_003-1698804058-tr", "path": "tr/TE_368210937505_001-and-MO_503261197030_003-1698804058-tr", "type": "tr", "_id": "TE_368210937505_001-and-MO_503261197030_003-1698804058-tr", "runner": {"extended-id": "EquilibriumCrystalStructure_AB_hR6_160_3a_3a_SZn__TE_368210937505_001", "short-id": "TE_368210937505_001", "kimid-prefix": "EquilibriumCrystalStructure_AB_hR6_160_3a_3a_SZn", "kimid-typecode": "te", "kimid-number": "368210937505", "kimid-version": "001", "kimid-version-as-integer": {"$numberInt": "1"}, "name": "EquilibriumCrystalStructure_AB_hR6_160_3a_3a_SZn", "type": "te", "kimnum": "368210937505", "version": {"$numberInt": "1"}, "shortcode": "TE_368210937505", "kimcode": "EquilibriumCrystalStructure_AB_hR6_160_3a_3a_SZn__TE_368210937505_001", "path": "te/EquilibriumCrystalStructure_AB_hR6_160_3a_3a_SZn__TE_368210937505_001", "approved": true, "_id": "EquilibriumCrystalStructure_AB_hR6_160_3a_3a_SZn__TE_368210937505_001", "makeable": true, "runner": true, "driver": {"extended-id": "EquilibriumCrystalStructure__TD_457028483760_001", "short-id": "TD_457028483760_001", "kimid-prefix": "EquilibriumCrystalStructure", "kimid-typecode": "td", "kimid-number": "457028483760", "kimid-version": "001", "kimid-version-as-integer": {"$numberInt": "1"}, "name": "EquilibriumCrystalStructure", "type": "td", "kimnum": "457028483760", "version": {"$numberInt": "1"}, "shortcode": "TD_457028483760", "kimcode": "EquilibriumCrystalStructure__TD_457028483760_001", "path": "td/EquilibriumCrystalStructure__TD_457028483760_001", "approved": true, "_id": "EquilibriumCrystalStructure__TD_457028483760_001", "makeable": true, "driver": true, "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.", "developer": ["4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8"], "doi": "10.25950/e8a7ed84", "domain": "openkim.org", "executables": ["runner", "scripts/get_species_combos.py", "scripts/get_taken_rd_kimnums.py", "test_template/runner"], "funding": [{"award-number": "NSF DMR-1834251", "award-title": "Collaborative Research: Reliable Materials Simulation based on the Knowledgebase of Interatomic Models (KIM)", "funder-identifier": "https://doi.org/10.13039/100000001", "funder-identifier-type": "Crossref Funder ID", "funder-name": "National Science Foundation", "scheme-uri": "http://doi.org/"}], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "properties": ["tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal", "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt"], "publication-year": "2023", "simulator-name": "ase", "source-citations": [{"abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Curtarolo, Stefano and Setyawan, Wahyu and Wang, Shidong and Xue, Junkai and Yang, Kesong and Taylor, Richard H. and Nelson, Lance J. and Hart, Gus L.W. and Sanvito, Stefano and Buongiorno-Nardelli, Marco and Mingo, Natalio and Levy, Ohad", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TD_457028483760_001a", "recordtype": "article", "title": "{AFLOWLIB.ORG}: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}, {"abstract": "To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it \u2014 all while considering the diversity of users\u2019 experience levels and usage needs. The recently formulated FAIR\u00a0principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow.org, a web ecosystem developed to provide FAIR-compliant access to the AFLOW\u00a0databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow.org\u00a0goes beyond data-access by providing applications to important features of the AFLOW\u00a0software\u00a0[1], assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW\u00a0tutorials and materials science education to a global and diverse audiences will also be presented.", "author": "Esters, Marco and Oses, Corey and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Hicks, David and Mehl, Michael J. and Rose, Frisco and Smolyanyuk, Andriy and Calzolari, Arrigo and Campilongo, Xiomara and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111808", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "Autonomous materials science, Materials genome initiative, aflow, Computational ecosystems, Online tools, Database, Ab initio", "pages": "111808", "recordkey": "TD_457028483760_001b", "recordtype": "article", "title": "aflow.org: A web ecosystem of databases, software and tools", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622005195", "volume": "216", "year": "2023"}, {"abstract": "The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets \u2014 facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems.", "author": "Oses, Corey and Esters, Marco and Hicks, David and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Mehl, Michael J. and Smolyanyuk, Andriy and Campilongo, Xiomara and {van de Walle}, Axel and Schroers, Jan and Kusne, A. Gilad and Takeuchi, Ichiro and Zurek, Eva and Nardelli, Marco Buongiorno and Fornari, Marco and Lederer, Yoav and Levy, Ohad and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111889", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "AFLOW, Autonomous computation, Machine learning, Workflows", "pages": "111889", "recordkey": "TD_457028483760_001c", "recordtype": "article", "title": "aflow++: A {C}++ framework for autonomous materials design", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622006000", "volume": "217", "year": "2023"}], "title": "Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001", "created_on": "2023-11-01 01:53:42.625615"}, "dependencies": [], "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hR6_160_3a_3a at zero temperature and applied stress by performing symmetry-constrained relaxation. The parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are: a, c/a, x1, x2, x3, x4, x5, x6. The initial guess for these parameters is:\n3.7978441, 7.359183, 0.91664127, 0.47218521, 0.6944472, 0.99998678, 0.55558152, 0.77777147, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/RHL/S1Zn1_ICSD_37373/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:020f47969d79c244\n", "developer": ["4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8", "4d62befd-21c4-42b8-a472-86132e6591f3", "c4d2afd1-647e-4347-ae94-5e4772c16883"], "disclaimer": "Computer generated", "domain": "openkim.org", "executables": ["runner"], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "matching-models": ["standard-models"], "publication-year": "2023", "source-citations": [{"abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Stefano Curtarolo and Wahyu Setyawan and Shidong Wang and Junkai Xue and Kesong Yang and Richard H. Taylor and Lance J. Nelson and Gus L.W. Hart and Stefano Sanvito and Marco Buongiorno-Nardelli and Natalio Mingo and Ohad Levy", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TE_368210937505_001a", "recordtype": "article", "title": "AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}], "species": ["S", "Zn"], "test-driver": "EquilibriumCrystalStructure__TD_457028483760_001", "title": "Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hR6_160_3a_3a v001", "created_on": "2023-11-01 01:53:48.435653"}, "subject": {"extended-id": "SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003", "short-id": "MO_503261197030_003", "kimid-prefix": "SW_ZhouWardMartin_2013_CdTeZnSeHgS", "kimid-typecode": "mo", "kimid-number": "503261197030", "kimid-version": "003", "kimid-version-as-integer": {"$numberInt": "3"}, "name": "SW_ZhouWardMartin_2013_CdTeZnSeHgS", "type": "mo", "kimnum": "503261197030", "version": {"$numberInt": "3"}, "shortcode": "MO_503261197030", "kimcode": "SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003", "path": "mo/SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003", "approved": true, "_id": "SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003", "makeable": true, "subject": true, "driver": {"extended-id": "SW__MD_335816936951_005", "short-id": "MD_335816936951_005", "kimid-prefix": "SW", "kimid-typecode": "md", "kimid-number": "335816936951", "kimid-version": "005", "kimid-version-as-integer": {"$numberInt": "5"}, "name": "SW", "type": "md", "kimnum": "335816936951", "version": {"$numberInt": "5"}, "shortcode": "MD_335816936951", "kimcode": "SW__MD_335816936951_005", "path": "md/SW__MD_335816936951_005", "approved": true, "_id": "SW__MD_335816936951_005", "makeable": true, "driver": true, "contributor-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "description": "This is a model driver for the generalized Stillinger-Weber (SW) potential, which includes both two-body and three-body terms. It was originally developed to describe interactions in solid and liquid forms of silicon. The key idea underlying the functional form is a geometric constraint introduced through the three-body term that preferences the ground state crystal structure. The generalized SW form includes support for multiple species. This driver is compatible with the SW potential implemented in LAMMPS, however the parameter format is different (see the README file for details). In timing tests, this driver is comparable to or somewhat faster than the implementation in LAMMPS.", "developer": ["0b33018e-bd5e-4255-be3b-4b7ea23e8347", "ab6d961d-2cfc-42a2-94b7-94343a4d7cf8"], "doi": "10.25950/934dca3e", "domain": "openkim.org", "executables": ["CreateDispatch.sh", "lammps_sw_2_kim_sw.py"], "implementer": ["5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "f9afb302-b4eb-4b55-a4e3-676ba64bfb77"], "kim-api-version": "2.2", "maintainer-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "publication-year": "2021", "simulator-potential-compatibility": [{"compatibility": "partial", "compatibility-notes": "This driver is consistent with 'pair_style sw' in the LAMMPS package, but the parameter file has a different format and the driver is less general than the LAMMPS implementation. Specifically, in the KIM parameter file, only independent pairwise parameters are read in and the three-body parameters are generated through geometric averaging. In addition, the costheta_0 parameter is assumed to be the same for all three-body interactions and the tolerance parameter introduced in LAMMPS for efficiency is not supported. See the README file for details. A Python utility \"lammps_sw_2_kim_sw.py\" is provided to translate LAMMPS 'pair_style sw' parameter files to the KIM model driver format.", "simulator-name": "LAMMPS", "simulator-potential": "sw"}], "source-citations": [{"author": "Stillinger, Frank H. and Weber, Thomas A.", "doi": "10.1103/PhysRevB.31.5262", "issue": "8", "journal": "Physical Review B", "month": "Apr", "pages": "5262--5271", "publisher": "American Physical Society", "recordkey": "MD_335816936951_005a", "recordprimary": "recordprimary", "recordtype": "article", "title": "Computer simulation of local order in condensed phases of silicon", "volume": "31", "year": "1985"}, {"author": "Tadmor, Ellad B. and Miller, Ronald E.", "doi": "10.1017/CBO9781139003582", "publisher": "Cambridge University Press", "recordkey": "MD_335816936951_005b", "recordtype": "book", "title": "Modeling Materials: {C}ontinuum, Atomistic and Multiscale Techniques", "year": "2011"}, {"author": "Zhou, X. W. and Ward, D. K. and Martin, J. E. and van Swol, F. B. and Cruz-Campa, J. L. and Zubia, D.", "doi": "10.1103/PhysRevB.88.085309", "issue": "8", "journal": "Physical Review {B}", "month": "Aug", "numpages": "14", "pages": "085309", "publisher": "American Physical Society", "recordkey": "MD_335816936951_005c", "recordtype": "article", "title": "Stillinger-Weber potential for the {II-VI} elements {Zn-Cd-Hg-S-Se-Te}", "volume": "88", "year": "2013"}], "title": "Stillinger-Weber (SW) Model Driver v005", "created_on": "2023-11-01 01:54:30.517344"}, "contributor-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "creator": "Mingjian Wen", "description": "Bulk and multilayered thin film crystals of II-VI semiconductor compounds are the leading materials for infrared sensing, gamma-ray detection, photovoltaics, and quantum dot lighting applications. The key to achieving high performance for these applications is reducing crystallographic defects. Unfortunately, past efforts to improve these materials have been prolonged due to a lack of understanding with regards to defect formation and evolution mechanisms. To enable high-fidelity and high-efficiency atomistic simulations of defect mechanisms, this paper develops a Stillinger-Weber interatomic potential database for semiconductor compounds composed of the major II-VI elements Zn, Cd, Hg, S, Se, and Te. The potential's fidelity is achieved by optimizing all the pertinent model parameters, by imposing reasonable energy trends to correctly capture the transformation between elemental, solid solution, and compound phases, and by capturing exactly the experimental cohesive energies, lattice constants, and bulk moduli of all binary compounds. Verification tests indicate that our model correctly predicts crystalline growth of all binary compounds during molecular dynamics simulations of vapor deposition. Two stringent cases convincingly show that our potential is applicable for a variety of compound configurations involving all the six elements considered here. In the first case, we demonstrate a successful molecular dynamics simulation of crystalline growth of an alloyed (Cd_0.28Zn_0.68Hg_0.04) (Te_0.20Se_0.18S_0.62) compound on a ZnS substrate. In the second case, we demonstrate the predictive power of our model on defects, such as misfit dislocations, stacking faults, and subgrain nucleation, using a complex growth simulation of ZnS/CdSe/HgTe multilayers that also contain all the six elements considered here. Using CdTe as a case study, a comprehensive comparison of our potential with literature potentials is also made. Finally, we also propose unique insights for improving the Stillinger-Weber potential in future developments.", "developer": ["4f4b2891-b27a-4e6d-aa56-6ffcb0e52407", "6d548606-2cec-46c9-8806-eceef4f2f487", "1271037f-5beb-4923-a3f6-fdef3702e459", "4c00b191-ab1c-4b16-87ce-7f0e5ea15749", "963af69b-0d9e-4d62-b343-3787080c71c5", "bc36536b-173b-415c-a84e-998469e21402"], "doi": "10.25950/8846e83d", "domain": "openkim.org", "implementer": ["5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6"], "kim-api-version": "2.0", "maintainer-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "model-driver": "SW__MD_335816936951_005", "potential-type": "sw", "publication-year": "2021", "source-citations": [{"author": "Stillinger, Frank H. and Weber, Thomas A.", "doi": "10.1103/PhysRevB.31.5262", "issue": "8", "journal": "Physical Review B", "month": "Apr", "pages": "5262--5271", "publisher": "American Physical Society", "recordkey": "MO_503261197030_003a", "recordtype": "article", "title": "Computer simulation of local order in condensed phases of silicon", "volume": "31", "year": "1985"}, {"author": "E. B. Tadmor and R. E. Miller", "publisher": "Cambridge University Press", "recordkey": "MO_503261197030_003b", "recordtype": "book", "title": "Modeling Materials: {C}ontinuum, Atomistic and Multiscale Techniques", "year": "2011"}, {"author": "Zhou, X. W. and Ward, D. K. and Martin, J. E. and van Swol, F. B. and Cruz-Campa, J. L. and Zubia, D.", "doi": "10.1103/PhysRevB.88.085309", "issue": "8", "journal": "Physical Review B", "month": "Aug", "numpages": "14", "pages": "085309", "publisher": "American Physical Society", "recordkey": "MO_503261197030_003c", "recordprimary": "recordprimary", "recordtype": "article", "title": "Stillinger--{W}eber potential for the {II}-{VI} elements {Zn}-{Cd}-{Hg}-{S}-{Se}-{Te}", "volume": "88", "year": "2013"}], "species": ["Cd", "Te", "Zn", "Se", "Hg", "S"], "title": "Stillinger-Weber potential for the Zn-Cd-Hg-S-Se-Te system developed by Zhou et al. 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The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.", "developer": ["4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8"], "doi": "10.25950/e8a7ed84", "domain": "openkim.org", "executables": ["runner", "scripts/get_species_combos.py", "scripts/get_taken_rd_kimnums.py", "test_template/runner"], "funding": [{"award-number": "NSF DMR-1834251", "award-title": "Collaborative Research: Reliable Materials Simulation based on the Knowledgebase of Interatomic Models (KIM)", "funder-identifier": "https://doi.org/10.13039/100000001", "funder-identifier-type": "Crossref Funder ID", "funder-name": "National Science Foundation", "scheme-uri": "http://doi.org/"}], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "properties": ["tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal", "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt"], "publication-year": "2023", "simulator-name": "ase", "source-citations": [{"abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Curtarolo, Stefano and Setyawan, Wahyu and Wang, Shidong and Xue, Junkai and Yang, Kesong and Taylor, Richard H. and Nelson, Lance J. and Hart, Gus L.W. and Sanvito, Stefano and Buongiorno-Nardelli, Marco and Mingo, Natalio and Levy, Ohad", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TD_457028483760_001a", "recordtype": "article", "title": "{AFLOWLIB.ORG}: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}, {"abstract": "To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it \u2014 all while considering the diversity of users\u2019 experience levels and usage needs. The recently formulated FAIR\u00a0principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow.org, a web ecosystem developed to provide FAIR-compliant access to the AFLOW\u00a0databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow.org\u00a0goes beyond data-access by providing applications to important features of the AFLOW\u00a0software\u00a0[1], assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW\u00a0tutorials and materials science education to a global and diverse audiences will also be presented.", "author": "Esters, Marco and Oses, Corey and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Hicks, David and Mehl, Michael J. and Rose, Frisco and Smolyanyuk, Andriy and Calzolari, Arrigo and Campilongo, Xiomara and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111808", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "Autonomous materials science, Materials genome initiative, aflow, Computational ecosystems, Online tools, Database, Ab initio", "pages": "111808", "recordkey": "TD_457028483760_001b", "recordtype": "article", "title": "aflow.org: A web ecosystem of databases, software and tools", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622005195", "volume": "216", "year": "2023"}, {"abstract": "The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets \u2014 facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems.", "author": "Oses, Corey and Esters, Marco and Hicks, David and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Mehl, Michael J. and Smolyanyuk, Andriy and Campilongo, Xiomara and {van de Walle}, Axel and Schroers, Jan and Kusne, A. Gilad and Takeuchi, Ichiro and Zurek, Eva and Nardelli, Marco Buongiorno and Fornari, Marco and Lederer, Yoav and Levy, Ohad and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111889", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "AFLOW, Autonomous computation, Machine learning, Workflows", "pages": "111889", "recordkey": "TD_457028483760_001c", "recordtype": "article", "title": "aflow++: A {C}++ framework for autonomous materials design", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622006000", "volume": "217", "year": "2023"}], "title": "Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001", "created_on": "2023-11-01 01:53:42.625615"}, "dependencies": [], "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for SZn in AFLOW crystal prototype A2B_cP12_205_c_a at zero temperature and applied stress by performing symmetry-constrained relaxation. The parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are: a, x2. The initial guess for these parameters is:\n5.919, 0.39858255, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/CUB/S2Zn1_ICSD_651447/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:2715d8723e992d1d\n", "developer": ["4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8", "4d62befd-21c4-42b8-a472-86132e6591f3", "c4d2afd1-647e-4347-ae94-5e4772c16883"], "disclaimer": "Computer generated", "domain": "openkim.org", "executables": ["runner"], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "matching-models": ["standard-models"], "publication-year": "2023", "source-citations": [{"abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. 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Hart and Stefano Sanvito and Marco Buongiorno-Nardelli and Natalio Mingo and Ohad Levy", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TE_887144277034_001a", "recordtype": "article", "title": "AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}], "species": ["S", "Zn"], "test-driver": "EquilibriumCrystalStructure__TD_457028483760_001", "title": "Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype A2B_cP12_205_c_a v001", "created_on": "2023-11-01 01:54:05.356188"}, "subject": {"extended-id": "SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003", "short-id": "MO_503261197030_003", "kimid-prefix": "SW_ZhouWardMartin_2013_CdTeZnSeHgS", "kimid-typecode": "mo", "kimid-number": "503261197030", "kimid-version": "003", "kimid-version-as-integer": {"$numberInt": "3"}, "name": "SW_ZhouWardMartin_2013_CdTeZnSeHgS", "type": "mo", "kimnum": "503261197030", "version": {"$numberInt": "3"}, "shortcode": "MO_503261197030", "kimcode": "SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003", "path": "mo/SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003", "approved": true, "_id": "SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003", "makeable": true, "subject": true, "driver": {"extended-id": "SW__MD_335816936951_005", "short-id": "MD_335816936951_005", "kimid-prefix": "SW", "kimid-typecode": "md", "kimid-number": "335816936951", "kimid-version": "005", "kimid-version-as-integer": {"$numberInt": "5"}, "name": "SW", "type": "md", "kimnum": "335816936951", "version": {"$numberInt": "5"}, "shortcode": "MD_335816936951", "kimcode": "SW__MD_335816936951_005", "path": "md/SW__MD_335816936951_005", "approved": true, "_id": "SW__MD_335816936951_005", "makeable": true, "driver": true, "contributor-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "description": "This is a model driver for the generalized Stillinger-Weber (SW) potential, which includes both two-body and three-body terms. It was originally developed to describe interactions in solid and liquid forms of silicon. The key idea underlying the functional form is a geometric constraint introduced through the three-body term that preferences the ground state crystal structure. The generalized SW form includes support for multiple species. This driver is compatible with the SW potential implemented in LAMMPS, however the parameter format is different (see the README file for details). In timing tests, this driver is comparable to or somewhat faster than the implementation in LAMMPS.", "developer": ["0b33018e-bd5e-4255-be3b-4b7ea23e8347", "ab6d961d-2cfc-42a2-94b7-94343a4d7cf8"], "doi": "10.25950/934dca3e", "domain": "openkim.org", "executables": ["CreateDispatch.sh", "lammps_sw_2_kim_sw.py"], "implementer": ["5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "f9afb302-b4eb-4b55-a4e3-676ba64bfb77"], "kim-api-version": "2.2", "maintainer-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "publication-year": "2021", "simulator-potential-compatibility": [{"compatibility": "partial", "compatibility-notes": "This driver is consistent with 'pair_style sw' in the LAMMPS package, but the parameter file has a different format and the driver is less general than the LAMMPS implementation. Specifically, in the KIM parameter file, only independent pairwise parameters are read in and the three-body parameters are generated through geometric averaging. In addition, the costheta_0 parameter is assumed to be the same for all three-body interactions and the tolerance parameter introduced in LAMMPS for efficiency is not supported. See the README file for details. A Python utility \"lammps_sw_2_kim_sw.py\" is provided to translate LAMMPS 'pair_style sw' parameter files to the KIM model driver format.", "simulator-name": "LAMMPS", "simulator-potential": "sw"}], "source-citations": [{"author": "Stillinger, Frank H. and Weber, Thomas A.", "doi": "10.1103/PhysRevB.31.5262", "issue": "8", "journal": "Physical Review B", "month": "Apr", "pages": "5262--5271", "publisher": "American Physical Society", "recordkey": "MD_335816936951_005a", "recordprimary": "recordprimary", "recordtype": "article", "title": "Computer simulation of local order in condensed phases of silicon", "volume": "31", "year": "1985"}, {"author": "Tadmor, Ellad B. and Miller, Ronald E.", "doi": "10.1017/CBO9781139003582", "publisher": "Cambridge University Press", "recordkey": "MD_335816936951_005b", "recordtype": "book", "title": "Modeling Materials: {C}ontinuum, Atomistic and Multiscale Techniques", "year": "2011"}, {"author": "Zhou, X. W. and Ward, D. K. and Martin, J. E. and van Swol, F. B. and Cruz-Campa, J. L. and Zubia, D.", "doi": "10.1103/PhysRevB.88.085309", "issue": "8", "journal": "Physical Review {B}", "month": "Aug", "numpages": "14", "pages": "085309", "publisher": "American Physical Society", "recordkey": "MD_335816936951_005c", "recordtype": "article", "title": "Stillinger-Weber potential for the {II-VI} elements {Zn-Cd-Hg-S-Se-Te}", "volume": "88", "year": "2013"}], "title": "Stillinger-Weber (SW) Model Driver v005", "created_on": "2023-11-01 01:54:30.517344"}, "contributor-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "creator": "Mingjian Wen", "description": "Bulk and multilayered thin film crystals of II-VI semiconductor compounds are the leading materials for infrared sensing, gamma-ray detection, photovoltaics, and quantum dot lighting applications. The key to achieving high performance for these applications is reducing crystallographic defects. Unfortunately, past efforts to improve these materials have been prolonged due to a lack of understanding with regards to defect formation and evolution mechanisms. To enable high-fidelity and high-efficiency atomistic simulations of defect mechanisms, this paper develops a Stillinger-Weber interatomic potential database for semiconductor compounds composed of the major II-VI elements Zn, Cd, Hg, S, Se, and Te. The potential's fidelity is achieved by optimizing all the pertinent model parameters, by imposing reasonable energy trends to correctly capture the transformation between elemental, solid solution, and compound phases, and by capturing exactly the experimental cohesive energies, lattice constants, and bulk moduli of all binary compounds. Verification tests indicate that our model correctly predicts crystalline growth of all binary compounds during molecular dynamics simulations of vapor deposition. Two stringent cases convincingly show that our potential is applicable for a variety of compound configurations involving all the six elements considered here. In the first case, we demonstrate a successful molecular dynamics simulation of crystalline growth of an alloyed (Cd_0.28Zn_0.68Hg_0.04) (Te_0.20Se_0.18S_0.62) compound on a ZnS substrate. In the second case, we demonstrate the predictive power of our model on defects, such as misfit dislocations, stacking faults, and subgrain nucleation, using a complex growth simulation of ZnS/CdSe/HgTe multilayers that also contain all the six elements considered here. Using CdTe as a case study, a comprehensive comparison of our potential with literature potentials is also made. 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No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.", "developer": ["4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8"], "doi": "10.25950/e8a7ed84", "domain": "openkim.org", "executables": ["runner", "scripts/get_species_combos.py", "scripts/get_taken_rd_kimnums.py", "test_template/runner"], "funding": [{"award-number": "NSF DMR-1834251", "award-title": "Collaborative Research: Reliable Materials Simulation based on the Knowledgebase of Interatomic Models (KIM)", "funder-identifier": "https://doi.org/10.13039/100000001", "funder-identifier-type": "Crossref Funder ID", "funder-name": "National Science Foundation", "scheme-uri": "http://doi.org/"}], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "properties": ["tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal", "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt"], "publication-year": "2023", "simulator-name": "ase", "source-citations": [{"abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Curtarolo, Stefano and Setyawan, Wahyu and Wang, Shidong and Xue, Junkai and Yang, Kesong and Taylor, Richard H. and Nelson, Lance J. and Hart, Gus L.W. and Sanvito, Stefano and Buongiorno-Nardelli, Marco and Mingo, Natalio and Levy, Ohad", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TD_457028483760_001a", "recordtype": "article", "title": "{AFLOWLIB.ORG}: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}, {"abstract": "To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it \u2014 all while considering the diversity of users\u2019 experience levels and usage needs. The recently formulated FAIR\u00a0principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow.org, a web ecosystem developed to provide FAIR-compliant access to the AFLOW\u00a0databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow.org\u00a0goes beyond data-access by providing applications to important features of the AFLOW\u00a0software\u00a0[1], assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW\u00a0tutorials and materials science education to a global and diverse audiences will also be presented.", "author": "Esters, Marco and Oses, Corey and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Hicks, David and Mehl, Michael J. and Rose, Frisco and Smolyanyuk, Andriy and Calzolari, Arrigo and Campilongo, Xiomara and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111808", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "Autonomous materials science, Materials genome initiative, aflow, Computational ecosystems, Online tools, Database, Ab initio", "pages": "111808", "recordkey": "TD_457028483760_001b", "recordtype": "article", "title": "aflow.org: A web ecosystem of databases, software and tools", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622005195", "volume": "216", "year": "2023"}, {"abstract": "The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets \u2014 facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems.", "author": "Oses, Corey and Esters, Marco and Hicks, David and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Mehl, Michael J. and Smolyanyuk, Andriy and Campilongo, Xiomara and {van de Walle}, Axel and Schroers, Jan and Kusne, A. Gilad and Takeuchi, Ichiro and Zurek, Eva and Nardelli, Marco Buongiorno and Fornari, Marco and Lederer, Yoav and Levy, Ohad and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111889", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "AFLOW, Autonomous computation, Machine learning, Workflows", "pages": "111889", "recordkey": "TD_457028483760_001c", "recordtype": "article", "title": "aflow++: A {C}++ framework for autonomous materials design", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622006000", "volume": "217", "year": "2023"}], "title": "Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001", "created_on": "2023-11-01 01:53:42.625615"}, "dependencies": [], "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for SZn in AFLOW crystal prototype A2B_cP12_205_c_a at zero temperature and applied stress by performing symmetry-constrained relaxation. The parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are: a, x2. The initial guess for these parameters is:\n5.919, 0.39858255, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/CUB/S2Zn1_ICSD_651447/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:2715d8723e992d1d\n", "developer": ["4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8", "4d62befd-21c4-42b8-a472-86132e6591f3", "c4d2afd1-647e-4347-ae94-5e4772c16883"], "disclaimer": "Computer generated", "domain": "openkim.org", "executables": ["runner"], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "matching-models": ["standard-models"], "publication-year": "2023", "source-citations": [{"abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. 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It was originally developed to describe interactions in solid and liquid forms of silicon. The key idea underlying the functional form is a geometric constraint introduced through the three-body term that preferences the ground state crystal structure. The generalized SW form includes support for multiple species. This driver is compatible with the SW potential implemented in LAMMPS, however the parameter format is different (see the README file for details). In timing tests, this driver is comparable to or somewhat faster than the implementation in LAMMPS.", "developer": ["0b33018e-bd5e-4255-be3b-4b7ea23e8347", "ab6d961d-2cfc-42a2-94b7-94343a4d7cf8"], "doi": "10.25950/934dca3e", "domain": "openkim.org", "executables": ["CreateDispatch.sh", "lammps_sw_2_kim_sw.py"], "implementer": ["5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "f9afb302-b4eb-4b55-a4e3-676ba64bfb77"], "kim-api-version": "2.2", "maintainer-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "publication-year": "2021", "simulator-potential-compatibility": [{"compatibility": "partial", "compatibility-notes": "This driver is consistent with 'pair_style sw' in the LAMMPS package, but the parameter file has a different format and the driver is less general than the LAMMPS implementation. Specifically, in the KIM parameter file, only independent pairwise parameters are read in and the three-body parameters are generated through geometric averaging. In addition, the costheta_0 parameter is assumed to be the same for all three-body interactions and the tolerance parameter introduced in LAMMPS for efficiency is not supported. See the README file for details. A Python utility \"lammps_sw_2_kim_sw.py\" is provided to translate LAMMPS 'pair_style sw' parameter files to the KIM model driver format.", "simulator-name": "LAMMPS", "simulator-potential": "sw"}], "source-citations": [{"author": "Stillinger, Frank H. and Weber, Thomas A.", "doi": "10.1103/PhysRevB.31.5262", "issue": "8", "journal": "Physical Review B", "month": "Apr", "pages": "5262--5271", "publisher": "American Physical Society", "recordkey": "MD_335816936951_005a", "recordprimary": "recordprimary", "recordtype": "article", "title": "Computer simulation of local order in condensed phases of silicon", "volume": "31", "year": "1985"}, {"author": "Tadmor, Ellad B. and Miller, Ronald E.", "doi": "10.1017/CBO9781139003582", "publisher": "Cambridge University Press", "recordkey": "MD_335816936951_005b", "recordtype": "book", "title": "Modeling Materials: {C}ontinuum, Atomistic and Multiscale Techniques", "year": "2011"}, {"author": "Zhou, X. W. and Ward, D. K. and Martin, J. E. and van Swol, F. B. and Cruz-Campa, J. L. and Zubia, D.", "doi": "10.1103/PhysRevB.88.085309", "issue": "8", "journal": "Physical Review {B}", "month": "Aug", "numpages": "14", "pages": "085309", "publisher": "American Physical Society", "recordkey": "MD_335816936951_005c", "recordtype": "article", "title": "Stillinger-Weber potential for the {II-VI} elements {Zn-Cd-Hg-S-Se-Te}", "volume": "88", "year": "2013"}], "title": "Stillinger-Weber (SW) Model Driver v005", "created_on": "2023-11-01 01:54:30.517344"}, "contributor-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "creator": "Mingjian Wen", "description": "Bulk and multilayered thin film crystals of II-VI semiconductor compounds are the leading materials for infrared sensing, gamma-ray detection, photovoltaics, and quantum dot lighting applications. The key to achieving high performance for these applications is reducing crystallographic defects. Unfortunately, past efforts to improve these materials have been prolonged due to a lack of understanding with regards to defect formation and evolution mechanisms. To enable high-fidelity and high-efficiency atomistic simulations of defect mechanisms, this paper develops a Stillinger-Weber interatomic potential database for semiconductor compounds composed of the major II-VI elements Zn, Cd, Hg, S, Se, and Te. The potential's fidelity is achieved by optimizing all the pertinent model parameters, by imposing reasonable energy trends to correctly capture the transformation between elemental, solid solution, and compound phases, and by capturing exactly the experimental cohesive energies, lattice constants, and bulk moduli of all binary compounds. Verification tests indicate that our model correctly predicts crystalline growth of all binary compounds during molecular dynamics simulations of vapor deposition. Two stringent cases convincingly show that our potential is applicable for a variety of compound configurations involving all the six elements considered here. In the first case, we demonstrate a successful molecular dynamics simulation of crystalline growth of an alloyed (Cd_0.28Zn_0.68Hg_0.04) (Te_0.20Se_0.18S_0.62) compound on a ZnS substrate. In the second case, we demonstrate the predictive power of our model on defects, such as misfit dislocations, stacking faults, and subgrain nucleation, using a complex growth simulation of ZnS/CdSe/HgTe multilayers that also contain all the six elements considered here. Using CdTe as a case study, a comprehensive comparison of our potential with literature potentials is also made. 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Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. 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The recently formulated FAIR\u00a0principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow.org, a web ecosystem developed to provide FAIR-compliant access to the AFLOW\u00a0databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow.org\u00a0goes beyond data-access by providing applications to important features of the AFLOW\u00a0software\u00a0[1], assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW\u00a0tutorials and materials science education to a global and diverse audiences will also be presented.", "author": "Esters, Marco and Oses, Corey and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Hicks, David and Mehl, Michael J. and Rose, Frisco and Smolyanyuk, Andriy and Calzolari, Arrigo and Campilongo, Xiomara and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111808", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "Autonomous materials science, Materials genome initiative, aflow, Computational ecosystems, Online tools, Database, Ab initio", "pages": "111808", "recordkey": "TD_457028483760_001b", "recordtype": "article", "title": "aflow.org: A web ecosystem of databases, software and tools", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622005195", "volume": "216", "year": "2023"}, {"abstract": "The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. 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Gilad and Takeuchi, Ichiro and Zurek, Eva and Nardelli, Marco Buongiorno and Fornari, Marco and Lederer, Yoav and Levy, Ohad and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111889", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "AFLOW, Autonomous computation, Machine learning, Workflows", "pages": "111889", "recordkey": "TD_457028483760_001c", "recordtype": "article", "title": "aflow++: A {C}++ framework for autonomous materials design", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622006000", "volume": "217", "year": "2023"}], "title": "Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001", "created_on": "2023-11-01 01:53:42.625615"}, "dependencies": [], "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_pq at zero temperature and applied stress by performing symmetry-constrained relaxation. 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Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Curtarolo, Stefano and Setyawan, Wahyu and Wang, Shidong and Xue, Junkai and Yang, Kesong and Taylor, Richard H. and Nelson, Lance J. and Hart, Gus L.W. and Sanvito, Stefano and Buongiorno-Nardelli, Marco and Mingo, Natalio and Levy, Ohad", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TD_457028483760_001a", "recordtype": "article", "title": "{AFLOWLIB.ORG}: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}, {"abstract": "To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it \u2014 all while considering the diversity of users\u2019 experience levels and usage needs. The recently formulated FAIR\u00a0principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow.org, a web ecosystem developed to provide FAIR-compliant access to the AFLOW\u00a0databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow.org\u00a0goes beyond data-access by providing applications to important features of the AFLOW\u00a0software\u00a0[1], assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW\u00a0tutorials and materials science education to a global and diverse audiences will also be presented.", "author": "Esters, Marco and Oses, Corey and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Hicks, David and Mehl, Michael J. and Rose, Frisco and Smolyanyuk, Andriy and Calzolari, Arrigo and Campilongo, Xiomara and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111808", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "Autonomous materials science, Materials genome initiative, aflow, Computational ecosystems, Online tools, Database, Ab initio", "pages": "111808", "recordkey": "TD_457028483760_001b", "recordtype": "article", "title": "aflow.org: A web ecosystem of databases, software and tools", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622005195", "volume": "216", "year": "2023"}, {"abstract": "The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets \u2014 facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems.", "author": "Oses, Corey and Esters, Marco and Hicks, David and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Mehl, Michael J. and Smolyanyuk, Andriy and Campilongo, Xiomara and {van de Walle}, Axel and Schroers, Jan and Kusne, A. Gilad and Takeuchi, Ichiro and Zurek, Eva and Nardelli, Marco Buongiorno and Fornari, Marco and Lederer, Yoav and Levy, Ohad and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111889", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "AFLOW, Autonomous computation, Machine learning, Workflows", "pages": "111889", "recordkey": "TD_457028483760_001c", "recordtype": "article", "title": "aflow++: A {C}++ framework for autonomous materials design", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622006000", "volume": "217", "year": "2023"}], "title": "Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001", "created_on": "2023-11-01 01:53:42.625615"}, "dependencies": [], "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_pq at zero temperature and applied stress by performing symmetry-constrained relaxation. The parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are: a, b/a, c/a, x1, y1, x2, y2. The initial guess for these parameters is:\n4.2547, 2.0610619, 0.59089948, 0.18519352, 0.16660457, 0.18446938, 0.41082374, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORCC/C1_ICSD_186577/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:bdc82cca41c811c6\n", "developer": ["4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8", "4d62befd-21c4-42b8-a472-86132e6591f3", "c4d2afd1-647e-4347-ae94-5e4772c16883"], "disclaimer": "Computer generated", "domain": "openkim.org", "executables": ["runner"], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "matching-models": ["standard-models"], "publication-year": "2023", "source-citations": [{"abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Stefano Curtarolo and Wahyu Setyawan and Shidong Wang and Junkai Xue and Kesong Yang and Richard H. Taylor and Lance J. Nelson and Gus L.W. Hart and Stefano Sanvito and Marco Buongiorno-Nardelli and Natalio Mingo and Ohad Levy", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TE_970978470247_001a", "recordtype": "article", "title": "AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}], "species": ["C"], "test-driver": "EquilibriumCrystalStructure__TD_457028483760_001", "title": "Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_pq v001", "created_on": "2023-11-01 01:53:58.596126"}, "subject": {"extended-id": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000", "short-id": "SM_578912636995_000", "kimid-prefix": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC", "kimid-typecode": "sm", "kimid-number": "578912636995", "kimid-version": "000", "kimid-version-as-integer": {"$numberInt": "0"}, "name": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC", "type": "sm", "kimnum": "578912636995", "version": {"$numberInt": "0"}, "shortcode": "SM_578912636995", "kimcode": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000", "path": "sm/Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000", "approved": true, "_id": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000", "makeable": true, "subject": true, "driver": false, "content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/C.html#C-Si)", "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "description": "We have calculated the displacement threshold energies (Ed) for C and Si primary knock-on atoms (PKA) in \u03b2-SiC using molecular dynamic simulations. The interactions between atoms were modeled using a modified form of the Tersoff potential in combination with a realistic repulsive potential obtained from density-functional theory calculations. The simulation cell was cubic, contained 8000 atoms and had periodic boundaries. The temperature of the simulation was about 150 K. Our results indicate strong anisotropy in the Ed values for both Si and C PKA. The displacement threshold for Si varies from about 36 eV along [001] to 113 eV along [111], while Ed for C varies from 28 eV along [111] to 71 eV along [111]. These results are in good agreement with experimental observations.", "developer": ["efdb2189-a0b2-40f4-b2e1-bca4423f583f", "d5c826b2-1048-431c-bab6-0347f1c80c45", "533747fa-ca92-4ba4-8ad4-92c6c638b23c"], "doi": "10.25950/ab249ae7", "domain": "openkim.org", "kim-api-version": "2.1", "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "potential-type": "tersoff", "publication-year": "2019", "simulator-name": "LAMMPS", "simulator-potential": "tersoff/zbl", "source-citations": [{"author": "Devanathan, R. and de la Rubia, T. Diaz and Weber, W.J.", "doi": "10.1016/S0022-3115(97)00304-8", "issn": "0022-3115", "journal": "Journal of Nuclear Materials", "number": "1", "pages": "47--52", "recordkey": "SM_578912636995_000a", "recordprimary": "recordprimary", "recordtype": "article", "title": "Displacement threshold energies in \u03b2-SiC", "url": "http://www.sciencedirect.com/science/article/pii/S0022311597003048", "volume": "253", "year": "1998"}], "species": ["Si", "C"], "title": "LAMMPS Tersoff-ZBL potential for Si-C developed by Devanathan, Diaz de la Rubia, and Weber (1998) v000", "created_on": "2023-11-01 01:54:50.688552"}, "test": "EquilibriumCrystalStructure_A_oC16_65_pq_C__TE_970978470247_001", "simulator-model": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000", "domain": "openkim.org", "test-result-id": "TE_970978470247_001-and-SM_578912636995_000-1698804074-tr", "created_on": "2023-11-01 02:01:23.148625"}, "created_on": "2023-11-01 02:01:23.148625", "inserted_on": "2023-11-01 02:01:23.290436", "latest": false}, -{"_id": {"$oid": "6541b17834f4ef43cc7d3814"}, "property-id": "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal", "instance-id": {"$numberInt": "1"}, "prototype-label": {"source-value": "A_tI8_139_h"}, "stoichiometric-species": {"source-value": ["C"]}, "a": {"source-value": {"$numberDouble": "4.3494"}, "source-unit": "angstrom", "si-unit": "m", "si-value": {"$numberDouble": "4.349400000000001e-10"}}, "binding-potential-energy-per-atom": {"source-value": {"$numberDouble": "-7.014398631403402"}, "source-unit": "eV", "si-unit": "kg m^2 / s^2", "si-value": {"$numberDouble": "-1.123830558879611e-18"}}, "binding-potential-energy-per-formula": {"source-value": {"$numberDouble": "-7.014398631403402"}, "source-unit": "eV", "si-unit": "kg m^2 / s^2", "si-value": {"$numberDouble": "-1.123830558879611e-18"}}, "parameter-names": {"source-value": ["c/a", "x1"]}, "parameter-values": {"source-value": [{"$numberDouble": "0.59297834"}, {"$numberDouble": "0.81891"}]}, "library-prototype-label": {"source-value": "A_tI8_139_h-001"}, "short-name": {"source-value": "Hypothetical Tetrahedrally Bonded Carbon with 4-Member Rings"}, "meta": {"uuid": "TE_939583133718_001-and-SM_578912636995_000-1698804084-tr", "path": "tr/TE_939583133718_001-and-SM_578912636995_000-1698804084-tr", "type": "tr", "_id": "TE_939583133718_001-and-SM_578912636995_000-1698804084-tr", "runner": {"extended-id": "EquilibriumCrystalStructure_A_tI8_139_h_C__TE_939583133718_001", "short-id": "TE_939583133718_001", "kimid-prefix": "EquilibriumCrystalStructure_A_tI8_139_h_C", "kimid-typecode": "te", "kimid-number": "939583133718", "kimid-version": "001", "kimid-version-as-integer": {"$numberInt": "1"}, "name": "EquilibriumCrystalStructure_A_tI8_139_h_C", "type": "te", "kimnum": "939583133718", "version": {"$numberInt": "1"}, "shortcode": "TE_939583133718", "kimcode": "EquilibriumCrystalStructure_A_tI8_139_h_C__TE_939583133718_001", "path": "te/EquilibriumCrystalStructure_A_tI8_139_h_C__TE_939583133718_001", "approved": true, "_id": "EquilibriumCrystalStructure_A_tI8_139_h_C__TE_939583133718_001", "makeable": true, "runner": true, "driver": {"extended-id": "EquilibriumCrystalStructure__TD_457028483760_001", "short-id": "TD_457028483760_001", "kimid-prefix": "EquilibriumCrystalStructure", "kimid-typecode": "td", "kimid-number": "457028483760", "kimid-version": "001", "kimid-version-as-integer": {"$numberInt": "1"}, "name": "EquilibriumCrystalStructure", "type": "td", "kimnum": "457028483760", "version": {"$numberInt": "1"}, "shortcode": "TD_457028483760", "kimcode": "EquilibriumCrystalStructure__TD_457028483760_001", "path": "td/EquilibriumCrystalStructure__TD_457028483760_001", "approved": true, "_id": "EquilibriumCrystalStructure__TD_457028483760_001", "makeable": true, "driver": true, "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.", "developer": ["4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8"], "doi": "10.25950/e8a7ed84", "domain": "openkim.org", "executables": ["runner", "scripts/get_species_combos.py", "scripts/get_taken_rd_kimnums.py", "test_template/runner"], "funding": [{"award-number": "NSF DMR-1834251", "award-title": "Collaborative Research: Reliable Materials Simulation based on the Knowledgebase of Interatomic Models (KIM)", "funder-identifier": "https://doi.org/10.13039/100000001", "funder-identifier-type": "Crossref Funder ID", "funder-name": "National Science Foundation", "scheme-uri": "http://doi.org/"}], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "properties": ["tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal", "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt"], "publication-year": "2023", "simulator-name": "ase", "source-citations": [{"abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Curtarolo, Stefano and Setyawan, Wahyu and Wang, Shidong and Xue, Junkai and Yang, Kesong and Taylor, Richard H. and Nelson, Lance J. and Hart, Gus L.W. and Sanvito, Stefano and Buongiorno-Nardelli, Marco and Mingo, Natalio and Levy, Ohad", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TD_457028483760_001a", "recordtype": "article", "title": "{AFLOWLIB.ORG}: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}, {"abstract": "To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it \u2014 all while considering the diversity of users\u2019 experience levels and usage needs. The recently formulated FAIR\u00a0principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow.org, a web ecosystem developed to provide FAIR-compliant access to the AFLOW\u00a0databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow.org\u00a0goes beyond data-access by providing applications to important features of the AFLOW\u00a0software\u00a0[1], assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW\u00a0tutorials and materials science education to a global and diverse audiences will also be presented.", "author": "Esters, Marco and Oses, Corey and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Hicks, David and Mehl, Michael J. and Rose, Frisco and Smolyanyuk, Andriy and Calzolari, Arrigo and Campilongo, Xiomara and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111808", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "Autonomous materials science, Materials genome initiative, aflow, Computational ecosystems, Online tools, Database, Ab initio", "pages": "111808", "recordkey": "TD_457028483760_001b", "recordtype": "article", "title": "aflow.org: A web ecosystem of databases, software and tools", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622005195", "volume": "216", "year": "2023"}, {"abstract": "The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets \u2014 facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems.", "author": "Oses, Corey and Esters, Marco and Hicks, David and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Mehl, Michael J. and Smolyanyuk, Andriy and Campilongo, Xiomara and {van de Walle}, Axel and Schroers, Jan and Kusne, A. Gilad and Takeuchi, Ichiro and Zurek, Eva and Nardelli, Marco Buongiorno and Fornari, Marco and Lederer, Yoav and Levy, Ohad and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111889", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "AFLOW, Autonomous computation, Machine learning, Workflows", "pages": "111889", "recordkey": "TD_457028483760_001c", "recordtype": "article", "title": "aflow++: A {C}++ framework for autonomous materials design", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622006000", "volume": "217", "year": "2023"}], "title": "Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001", "created_on": "2023-11-01 01:53:42.625615"}, "dependencies": [], "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for C in AFLOW crystal prototype A_tI8_139_h at zero temperature and applied stress by performing symmetry-constrained relaxation. The parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are: a, c/a, x1. The initial guess for these parameters is:\n4.3798, 0.57333668, 0.81976373, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/BCT/C1_ICSD_182761/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:b2688e84030188b8\n", "developer": ["4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8", "4d62befd-21c4-42b8-a472-86132e6591f3", "c4d2afd1-647e-4347-ae94-5e4772c16883"], "disclaimer": "Computer generated", "domain": "openkim.org", "executables": ["runner"], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "matching-models": ["standard-models"], "publication-year": "2023", "source-citations": [{"abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Stefano Curtarolo and Wahyu Setyawan and Shidong Wang and Junkai Xue and Kesong Yang and Richard H. Taylor and Lance J. Nelson and Gus L.W. Hart and Stefano Sanvito and Marco Buongiorno-Nardelli and Natalio Mingo and Ohad Levy", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TE_939583133718_001a", "recordtype": "article", "title": "AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}], "species": ["C"], "test-driver": "EquilibriumCrystalStructure__TD_457028483760_001", "title": "Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_tI8_139_h v001", "created_on": "2023-11-01 01:54:02.016157"}, "subject": {"extended-id": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000", "short-id": "SM_578912636995_000", "kimid-prefix": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC", "kimid-typecode": "sm", "kimid-number": "578912636995", "kimid-version": "000", "kimid-version-as-integer": {"$numberInt": "0"}, "name": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC", "type": "sm", "kimnum": "578912636995", "version": {"$numberInt": "0"}, "shortcode": "SM_578912636995", "kimcode": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000", "path": "sm/Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000", "approved": true, "_id": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000", "makeable": true, "subject": true, "driver": false, "content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/C.html#C-Si)", "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "description": "We have calculated the displacement threshold energies (Ed) for C and Si primary knock-on atoms (PKA) in \u03b2-SiC using molecular dynamic simulations. The interactions between atoms were modeled using a modified form of the Tersoff potential in combination with a realistic repulsive potential obtained from density-functional theory calculations. The simulation cell was cubic, contained 8000 atoms and had periodic boundaries. The temperature of the simulation was about 150 K. Our results indicate strong anisotropy in the Ed values for both Si and C PKA. The displacement threshold for Si varies from about 36 eV along [001] to 113 eV along [111], while Ed for C varies from 28 eV along [111] to 71 eV along [111]. These results are in good agreement with experimental observations.", "developer": ["efdb2189-a0b2-40f4-b2e1-bca4423f583f", "d5c826b2-1048-431c-bab6-0347f1c80c45", "533747fa-ca92-4ba4-8ad4-92c6c638b23c"], "doi": "10.25950/ab249ae7", "domain": "openkim.org", "kim-api-version": "2.1", "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "potential-type": "tersoff", "publication-year": "2019", "simulator-name": "LAMMPS", "simulator-potential": "tersoff/zbl", "source-citations": [{"author": "Devanathan, R. and de la Rubia, T. Diaz and Weber, W.J.", "doi": "10.1016/S0022-3115(97)00304-8", "issn": "0022-3115", "journal": "Journal of Nuclear Materials", "number": "1", "pages": "47--52", "recordkey": "SM_578912636995_000a", "recordprimary": "recordprimary", "recordtype": "article", "title": "Displacement threshold energies in \u03b2-SiC", "url": "http://www.sciencedirect.com/science/article/pii/S0022311597003048", "volume": "253", "year": "1998"}], "species": ["Si", "C"], "title": "LAMMPS Tersoff-ZBL potential for Si-C developed by Devanathan, Diaz de la Rubia, and Weber (1998) v000", "created_on": "2023-11-01 01:54:50.688552"}, "test": "EquilibriumCrystalStructure_A_tI8_139_h_C__TE_939583133718_001", "simulator-model": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000", "domain": "openkim.org", "test-result-id": "TE_939583133718_001-and-SM_578912636995_000-1698804084-tr", "created_on": "2023-11-01 02:01:28.728622"}, "created_on": "2023-11-01 02:01:28.728622", "inserted_on": "2023-11-01 02:01:28.789464", "latest": true}, -{"_id": {"$oid": "6541b17834f4ef43cc7d3815"}, "property-id": "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt", "instance-id": {"$numberInt": "2"}, "prototype-label": {"source-value": "A_tI8_139_h"}, "stoichiometric-species": {"source-value": ["C"]}, "a": {"source-value": {"$numberDouble": "4.3494"}, "source-unit": "angstrom", "si-unit": "m", "si-value": {"$numberDouble": "4.349400000000001e-10"}}, "cell-cauchy-stress": {"source-value": [{"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}], "source-unit": "eV/angstrom^3", "si-unit": "kg / m s^2", "si-value": [{"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}]}, "temperature": {"source-value": {"$numberDouble": "0.0"}, "source-unit": "K", "si-unit": "K", "si-value": {"$numberDouble": "0.0"}}, "parameter-names": {"source-value": ["c/a", "x1"]}, "parameter-values": {"source-value": [{"$numberDouble": "0.59297834"}, {"$numberDouble": "0.81891"}]}, "library-prototype-label": {"source-value": "A_tI8_139_h-001"}, "short-name": {"source-value": "Hypothetical Tetrahedrally Bonded Carbon with 4-Member Rings"}, "meta": {"uuid": "TE_939583133718_001-and-SM_578912636995_000-1698804084-tr", "path": "tr/TE_939583133718_001-and-SM_578912636995_000-1698804084-tr", "type": "tr", "_id": "TE_939583133718_001-and-SM_578912636995_000-1698804084-tr", "runner": {"extended-id": "EquilibriumCrystalStructure_A_tI8_139_h_C__TE_939583133718_001", "short-id": "TE_939583133718_001", "kimid-prefix": "EquilibriumCrystalStructure_A_tI8_139_h_C", "kimid-typecode": "te", "kimid-number": "939583133718", "kimid-version": "001", "kimid-version-as-integer": {"$numberInt": "1"}, "name": "EquilibriumCrystalStructure_A_tI8_139_h_C", "type": "te", "kimnum": "939583133718", "version": {"$numberInt": "1"}, "shortcode": "TE_939583133718", "kimcode": "EquilibriumCrystalStructure_A_tI8_139_h_C__TE_939583133718_001", "path": "te/EquilibriumCrystalStructure_A_tI8_139_h_C__TE_939583133718_001", "approved": true, "_id": "EquilibriumCrystalStructure_A_tI8_139_h_C__TE_939583133718_001", "makeable": true, "runner": true, "driver": {"extended-id": "EquilibriumCrystalStructure__TD_457028483760_001", "short-id": "TD_457028483760_001", "kimid-prefix": "EquilibriumCrystalStructure", "kimid-typecode": "td", "kimid-number": "457028483760", "kimid-version": "001", "kimid-version-as-integer": {"$numberInt": "1"}, "name": "EquilibriumCrystalStructure", "type": "td", "kimnum": "457028483760", "version": {"$numberInt": "1"}, "shortcode": "TD_457028483760", "kimcode": "EquilibriumCrystalStructure__TD_457028483760_001", "path": "td/EquilibriumCrystalStructure__TD_457028483760_001", "approved": true, "_id": "EquilibriumCrystalStructure__TD_457028483760_001", "makeable": true, "driver": true, "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.", "developer": ["4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8"], "doi": "10.25950/e8a7ed84", "domain": "openkim.org", "executables": ["runner", "scripts/get_species_combos.py", "scripts/get_taken_rd_kimnums.py", "test_template/runner"], "funding": [{"award-number": "NSF DMR-1834251", "award-title": "Collaborative Research: Reliable Materials Simulation based on the Knowledgebase of Interatomic Models (KIM)", "funder-identifier": "https://doi.org/10.13039/100000001", "funder-identifier-type": "Crossref Funder ID", "funder-name": "National Science Foundation", "scheme-uri": "http://doi.org/"}], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "properties": ["tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal", "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt"], "publication-year": "2023", "simulator-name": "ase", "source-citations": [{"abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Curtarolo, Stefano and Setyawan, Wahyu and Wang, Shidong and Xue, Junkai and Yang, Kesong and Taylor, Richard H. and Nelson, Lance J. and Hart, Gus L.W. and Sanvito, Stefano and Buongiorno-Nardelli, Marco and Mingo, Natalio and Levy, Ohad", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TD_457028483760_001a", "recordtype": "article", "title": "{AFLOWLIB.ORG}: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}, {"abstract": "To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it \u2014 all while considering the diversity of users\u2019 experience levels and usage needs. The recently formulated FAIR\u00a0principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow.org, a web ecosystem developed to provide FAIR-compliant access to the AFLOW\u00a0databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow.org\u00a0goes beyond data-access by providing applications to important features of the AFLOW\u00a0software\u00a0[1], assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW\u00a0tutorials and materials science education to a global and diverse audiences will also be presented.", "author": "Esters, Marco and Oses, Corey and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Hicks, David and Mehl, Michael J. and Rose, Frisco and Smolyanyuk, Andriy and Calzolari, Arrigo and Campilongo, Xiomara and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111808", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "Autonomous materials science, Materials genome initiative, aflow, Computational ecosystems, Online tools, Database, Ab initio", "pages": "111808", "recordkey": "TD_457028483760_001b", "recordtype": "article", "title": "aflow.org: A web ecosystem of databases, software and tools", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622005195", "volume": "216", "year": "2023"}, {"abstract": "The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets \u2014 facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems.", "author": "Oses, Corey and Esters, Marco and Hicks, David and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Mehl, Michael J. and Smolyanyuk, Andriy and Campilongo, Xiomara and {van de Walle}, Axel and Schroers, Jan and Kusne, A. Gilad and Takeuchi, Ichiro and Zurek, Eva and Nardelli, Marco Buongiorno and Fornari, Marco and Lederer, Yoav and Levy, Ohad and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111889", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "AFLOW, Autonomous computation, Machine learning, Workflows", "pages": "111889", "recordkey": "TD_457028483760_001c", "recordtype": "article", "title": "aflow++: A {C}++ framework for autonomous materials design", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622006000", "volume": "217", "year": "2023"}], "title": "Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001", "created_on": "2023-11-01 01:53:42.625615"}, "dependencies": [], "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for C in AFLOW crystal prototype A_tI8_139_h at zero temperature and applied stress by performing symmetry-constrained relaxation. The parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are: a, c/a, x1. The initial guess for these parameters is:\n4.3798, 0.57333668, 0.81976373, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/BCT/C1_ICSD_182761/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:b2688e84030188b8\n", "developer": ["4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8", "4d62befd-21c4-42b8-a472-86132e6591f3", "c4d2afd1-647e-4347-ae94-5e4772c16883"], "disclaimer": "Computer generated", "domain": "openkim.org", "executables": ["runner"], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "matching-models": ["standard-models"], "publication-year": "2023", "source-citations": [{"abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Stefano Curtarolo and Wahyu Setyawan and Shidong Wang and Junkai Xue and Kesong Yang and Richard H. Taylor and Lance J. Nelson and Gus L.W. Hart and Stefano Sanvito and Marco Buongiorno-Nardelli and Natalio Mingo and Ohad Levy", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TE_939583133718_001a", "recordtype": "article", "title": "AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}], "species": ["C"], "test-driver": "EquilibriumCrystalStructure__TD_457028483760_001", "title": "Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_tI8_139_h v001", "created_on": "2023-11-01 01:54:02.016157"}, "subject": {"extended-id": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000", "short-id": "SM_578912636995_000", "kimid-prefix": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC", "kimid-typecode": "sm", "kimid-number": "578912636995", "kimid-version": "000", "kimid-version-as-integer": {"$numberInt": "0"}, "name": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC", "type": "sm", "kimnum": "578912636995", "version": {"$numberInt": "0"}, "shortcode": "SM_578912636995", "kimcode": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000", "path": "sm/Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000", "approved": true, "_id": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000", "makeable": true, "subject": true, "driver": false, "content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/C.html#C-Si)", "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "description": "We have calculated the displacement threshold energies (Ed) for C and Si primary knock-on atoms (PKA) in \u03b2-SiC using molecular dynamic simulations. The interactions between atoms were modeled using a modified form of the Tersoff potential in combination with a realistic repulsive potential obtained from density-functional theory calculations. The simulation cell was cubic, contained 8000 atoms and had periodic boundaries. The temperature of the simulation was about 150 K. Our results indicate strong anisotropy in the Ed values for both Si and C PKA. The displacement threshold for Si varies from about 36 eV along [001] to 113 eV along [111], while Ed for C varies from 28 eV along [111] to 71 eV along [111]. These results are in good agreement with experimental observations.", "developer": ["efdb2189-a0b2-40f4-b2e1-bca4423f583f", "d5c826b2-1048-431c-bab6-0347f1c80c45", "533747fa-ca92-4ba4-8ad4-92c6c638b23c"], "doi": "10.25950/ab249ae7", "domain": "openkim.org", "kim-api-version": "2.1", "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "potential-type": "tersoff", "publication-year": "2019", "simulator-name": "LAMMPS", "simulator-potential": "tersoff/zbl", "source-citations": [{"author": "Devanathan, R. and de la Rubia, T. 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The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.", "developer": ["4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8"], "doi": "10.25950/e8a7ed84", "domain": "openkim.org", "executables": ["runner", "scripts/get_species_combos.py", "scripts/get_taken_rd_kimnums.py", "test_template/runner"], "funding": [{"award-number": "NSF DMR-1834251", "award-title": "Collaborative Research: Reliable Materials Simulation based on the Knowledgebase of Interatomic Models (KIM)", "funder-identifier": "https://doi.org/10.13039/100000001", "funder-identifier-type": "Crossref Funder ID", "funder-name": "National Science Foundation", "scheme-uri": "http://doi.org/"}], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "properties": ["tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal", "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt"], "publication-year": "2023", "simulator-name": "ase", "source-citations": [{"abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Curtarolo, Stefano and Setyawan, Wahyu and Wang, Shidong and Xue, Junkai and Yang, Kesong and Taylor, Richard H. and Nelson, Lance J. and Hart, Gus L.W. and Sanvito, Stefano and Buongiorno-Nardelli, Marco and Mingo, Natalio and Levy, Ohad", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TD_457028483760_001a", "recordtype": "article", "title": "{AFLOWLIB.ORG}: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}, {"abstract": "To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it \u2014 all while considering the diversity of users\u2019 experience levels and usage needs. The recently formulated FAIR\u00a0principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow.org, a web ecosystem developed to provide FAIR-compliant access to the AFLOW\u00a0databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow.org\u00a0goes beyond data-access by providing applications to important features of the AFLOW\u00a0software\u00a0[1], assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW\u00a0tutorials and materials science education to a global and diverse audiences will also be presented.", "author": "Esters, Marco and Oses, Corey and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Hicks, David and Mehl, Michael J. and Rose, Frisco and Smolyanyuk, Andriy and Calzolari, Arrigo and Campilongo, Xiomara and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111808", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "Autonomous materials science, Materials genome initiative, aflow, Computational ecosystems, Online tools, Database, Ab initio", "pages": "111808", "recordkey": "TD_457028483760_001b", "recordtype": "article", "title": "aflow.org: A web ecosystem of databases, software and tools", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622005195", "volume": "216", "year": "2023"}, {"abstract": "The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets \u2014 facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems.", "author": "Oses, Corey and Esters, Marco and Hicks, David and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Mehl, Michael J. and Smolyanyuk, Andriy and Campilongo, Xiomara and {van de Walle}, Axel and Schroers, Jan and Kusne, A. Gilad and Takeuchi, Ichiro and Zurek, Eva and Nardelli, Marco Buongiorno and Fornari, Marco and Lederer, Yoav and Levy, Ohad and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111889", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "AFLOW, Autonomous computation, Machine learning, Workflows", "pages": "111889", "recordkey": "TD_457028483760_001c", "recordtype": "article", "title": "aflow++: A {C}++ framework for autonomous materials design", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622006000", "volume": "217", "year": "2023"}], "title": "Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001", "created_on": "2023-11-01 01:53:42.625615"}, "dependencies": [], "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for S in AFLOW crystal prototype A_oP24_58_eg2h at zero temperature and applied stress by performing symmetry-constrained relaxation. The parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are: a, b/a, c/a, z1, x2, y2, x3, y3, z3, x4, y4, z4. The initial guess for these parameters is:\n5.4809, 1.755022, 2.8911128, 0.21361885, 0.79590504, 0.25766155, 0.20348772, 0.12909427, 0.13689543, 0.99787792, 0.30218923, 0.10661474, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORC/S12_ICSD_26463/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:dfc991d36a12d5af\n", "developer": ["4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8", "4d62befd-21c4-42b8-a472-86132e6591f3", "c4d2afd1-647e-4347-ae94-5e4772c16883"], "disclaimer": "Computer generated", "domain": "openkim.org", "executables": ["runner"], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "matching-models": ["standard-models"], "publication-year": "2023", "source-citations": [{"abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Stefano Curtarolo and Wahyu Setyawan and Shidong Wang and Junkai Xue and Kesong Yang and Richard H. Taylor and Lance J. Nelson and Gus L.W. Hart and Stefano Sanvito and Marco Buongiorno-Nardelli and Natalio Mingo and Ohad Levy", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TE_654572373022_001a", "recordtype": "article", "title": "AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}], "species": ["S"], "test-driver": "EquilibriumCrystalStructure__TD_457028483760_001", "title": "Equilibrium crystal structure and energy for S in AFLOW crystal prototype A_oP24_58_eg2h v001", "created_on": "2023-11-01 01:53:55.146097"}, "subject": {"extended-id": "SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003", "short-id": "MO_503261197030_003", "kimid-prefix": "SW_ZhouWardMartin_2013_CdTeZnSeHgS", "kimid-typecode": "mo", "kimid-number": "503261197030", "kimid-version": "003", "kimid-version-as-integer": {"$numberInt": "3"}, "name": "SW_ZhouWardMartin_2013_CdTeZnSeHgS", "type": "mo", "kimnum": "503261197030", "version": {"$numberInt": "3"}, "shortcode": "MO_503261197030", "kimcode": "SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003", "path": "mo/SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003", "approved": true, "_id": "SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003", "makeable": true, "subject": true, "driver": {"extended-id": "SW__MD_335816936951_005", "short-id": "MD_335816936951_005", "kimid-prefix": "SW", "kimid-typecode": "md", "kimid-number": "335816936951", "kimid-version": "005", "kimid-version-as-integer": {"$numberInt": "5"}, "name": "SW", "type": "md", "kimnum": "335816936951", "version": {"$numberInt": "5"}, "shortcode": "MD_335816936951", "kimcode": "SW__MD_335816936951_005", "path": "md/SW__MD_335816936951_005", "approved": true, "_id": "SW__MD_335816936951_005", "makeable": true, "driver": true, "contributor-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "description": "This is a model driver for the generalized Stillinger-Weber (SW) potential, which includes both two-body and three-body terms. It was originally developed to describe interactions in solid and liquid forms of silicon. The key idea underlying the functional form is a geometric constraint introduced through the three-body term that preferences the ground state crystal structure. The generalized SW form includes support for multiple species. This driver is compatible with the SW potential implemented in LAMMPS, however the parameter format is different (see the README file for details). In timing tests, this driver is comparable to or somewhat faster than the implementation in LAMMPS.", "developer": ["0b33018e-bd5e-4255-be3b-4b7ea23e8347", "ab6d961d-2cfc-42a2-94b7-94343a4d7cf8"], "doi": "10.25950/934dca3e", "domain": "openkim.org", "executables": ["CreateDispatch.sh", "lammps_sw_2_kim_sw.py"], "implementer": ["5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "f9afb302-b4eb-4b55-a4e3-676ba64bfb77"], "kim-api-version": "2.2", "maintainer-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "publication-year": "2021", "simulator-potential-compatibility": [{"compatibility": "partial", "compatibility-notes": "This driver is consistent with 'pair_style sw' in the LAMMPS package, but the parameter file has a different format and the driver is less general than the LAMMPS implementation. Specifically, in the KIM parameter file, only independent pairwise parameters are read in and the three-body parameters are generated through geometric averaging. In addition, the costheta_0 parameter is assumed to be the same for all three-body interactions and the tolerance parameter introduced in LAMMPS for efficiency is not supported. See the README file for details. A Python utility \"lammps_sw_2_kim_sw.py\" is provided to translate LAMMPS 'pair_style sw' parameter files to the KIM model driver format.", "simulator-name": "LAMMPS", "simulator-potential": "sw"}], "source-citations": [{"author": "Stillinger, Frank H. and Weber, Thomas A.", "doi": "10.1103/PhysRevB.31.5262", "issue": "8", "journal": "Physical Review B", "month": "Apr", "pages": "5262--5271", "publisher": "American Physical Society", "recordkey": "MD_335816936951_005a", "recordprimary": "recordprimary", "recordtype": "article", "title": "Computer simulation of local order in condensed phases of silicon", "volume": "31", "year": "1985"}, {"author": "Tadmor, Ellad B. and Miller, Ronald E.", "doi": "10.1017/CBO9781139003582", "publisher": "Cambridge University Press", "recordkey": "MD_335816936951_005b", "recordtype": "book", "title": "Modeling Materials: {C}ontinuum, Atomistic and Multiscale Techniques", "year": "2011"}, {"author": "Zhou, X. W. and Ward, D. K. and Martin, J. E. and van Swol, F. B. and Cruz-Campa, J. L. and Zubia, D.", "doi": "10.1103/PhysRevB.88.085309", "issue": "8", "journal": "Physical Review {B}", "month": "Aug", "numpages": "14", "pages": "085309", "publisher": "American Physical Society", "recordkey": "MD_335816936951_005c", "recordtype": "article", "title": "Stillinger-Weber potential for the {II-VI} elements {Zn-Cd-Hg-S-Se-Te}", "volume": "88", "year": "2013"}], "title": "Stillinger-Weber (SW) Model Driver v005", "created_on": "2023-11-01 01:54:30.517344"}, "contributor-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "creator": "Mingjian Wen", "description": "Bulk and multilayered thin film crystals of II-VI semiconductor compounds are the leading materials for infrared sensing, gamma-ray detection, photovoltaics, and quantum dot lighting applications. The key to achieving high performance for these applications is reducing crystallographic defects. Unfortunately, past efforts to improve these materials have been prolonged due to a lack of understanding with regards to defect formation and evolution mechanisms. To enable high-fidelity and high-efficiency atomistic simulations of defect mechanisms, this paper develops a Stillinger-Weber interatomic potential database for semiconductor compounds composed of the major II-VI elements Zn, Cd, Hg, S, Se, and Te. The potential's fidelity is achieved by optimizing all the pertinent model parameters, by imposing reasonable energy trends to correctly capture the transformation between elemental, solid solution, and compound phases, and by capturing exactly the experimental cohesive energies, lattice constants, and bulk moduli of all binary compounds. Verification tests indicate that our model correctly predicts crystalline growth of all binary compounds during molecular dynamics simulations of vapor deposition. Two stringent cases convincingly show that our potential is applicable for a variety of compound configurations involving all the six elements considered here. In the first case, we demonstrate a successful molecular dynamics simulation of crystalline growth of an alloyed (Cd_0.28Zn_0.68Hg_0.04) (Te_0.20Se_0.18S_0.62) compound on a ZnS substrate. In the second case, we demonstrate the predictive power of our model on defects, such as misfit dislocations, stacking faults, and subgrain nucleation, using a complex growth simulation of ZnS/CdSe/HgTe multilayers that also contain all the six elements considered here. Using CdTe as a case study, a comprehensive comparison of our potential with literature potentials is also made. Finally, we also propose unique insights for improving the Stillinger-Weber potential in future developments.", "developer": ["4f4b2891-b27a-4e6d-aa56-6ffcb0e52407", "6d548606-2cec-46c9-8806-eceef4f2f487", "1271037f-5beb-4923-a3f6-fdef3702e459", "4c00b191-ab1c-4b16-87ce-7f0e5ea15749", "963af69b-0d9e-4d62-b343-3787080c71c5", "bc36536b-173b-415c-a84e-998469e21402"], "doi": "10.25950/8846e83d", "domain": "openkim.org", "implementer": ["5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6"], "kim-api-version": "2.0", "maintainer-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "model-driver": "SW__MD_335816936951_005", "potential-type": "sw", "publication-year": "2021", "source-citations": [{"author": "Stillinger, Frank H. and Weber, Thomas A.", "doi": "10.1103/PhysRevB.31.5262", "issue": "8", "journal": "Physical Review B", "month": "Apr", "pages": "5262--5271", "publisher": "American Physical Society", "recordkey": "MO_503261197030_003a", "recordtype": "article", "title": "Computer simulation of local order in condensed phases of silicon", "volume": "31", "year": "1985"}, {"author": "E. 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The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.", "developer": ["4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8"], "doi": "10.25950/e8a7ed84", "domain": "openkim.org", "executables": ["runner", "scripts/get_species_combos.py", "scripts/get_taken_rd_kimnums.py", "test_template/runner"], "funding": [{"award-number": "NSF DMR-1834251", "award-title": "Collaborative Research: Reliable Materials Simulation based on the Knowledgebase of Interatomic Models (KIM)", "funder-identifier": "https://doi.org/10.13039/100000001", "funder-identifier-type": "Crossref Funder ID", "funder-name": "National Science Foundation", "scheme-uri": "http://doi.org/"}], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "properties": ["tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal", "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt"], "publication-year": "2023", "simulator-name": "ase", "source-citations": [{"abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Curtarolo, Stefano and Setyawan, Wahyu and Wang, Shidong and Xue, Junkai and Yang, Kesong and Taylor, Richard H. and Nelson, Lance J. and Hart, Gus L.W. and Sanvito, Stefano and Buongiorno-Nardelli, Marco and Mingo, Natalio and Levy, Ohad", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TD_457028483760_001a", "recordtype": "article", "title": "{AFLOWLIB.ORG}: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}, {"abstract": "To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it \u2014 all while considering the diversity of users\u2019 experience levels and usage needs. The recently formulated FAIR\u00a0principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow.org, a web ecosystem developed to provide FAIR-compliant access to the AFLOW\u00a0databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow.org\u00a0goes beyond data-access by providing applications to important features of the AFLOW\u00a0software\u00a0[1], assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW\u00a0tutorials and materials science education to a global and diverse audiences will also be presented.", "author": "Esters, Marco and Oses, Corey and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Hicks, David and Mehl, Michael J. and Rose, Frisco and Smolyanyuk, Andriy and Calzolari, Arrigo and Campilongo, Xiomara and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111808", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "Autonomous materials science, Materials genome initiative, aflow, Computational ecosystems, Online tools, Database, Ab initio", "pages": "111808", "recordkey": "TD_457028483760_001b", "recordtype": "article", "title": "aflow.org: A web ecosystem of databases, software and tools", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622005195", "volume": "216", "year": "2023"}, {"abstract": "The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets \u2014 facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems.", "author": "Oses, Corey and Esters, Marco and Hicks, David and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Mehl, Michael J. and Smolyanyuk, Andriy and Campilongo, Xiomara and {van de Walle}, Axel and Schroers, Jan and Kusne, A. Gilad and Takeuchi, Ichiro and Zurek, Eva and Nardelli, Marco Buongiorno and Fornari, Marco and Lederer, Yoav and Levy, Ohad and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111889", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "AFLOW, Autonomous computation, Machine learning, Workflows", "pages": "111889", "recordkey": "TD_457028483760_001c", "recordtype": "article", "title": "aflow++: A {C}++ framework for autonomous materials design", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622006000", "volume": "217", "year": "2023"}], "title": "Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001", "created_on": "2023-11-01 01:53:42.625615"}, "dependencies": [], "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for S in AFLOW crystal prototype A_oP24_58_eg2h at zero temperature and applied stress by performing symmetry-constrained relaxation. The parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are: a, b/a, c/a, z1, x2, y2, x3, y3, z3, x4, y4, z4. The initial guess for these parameters is:\n5.4809, 1.755022, 2.8911128, 0.21361885, 0.79590504, 0.25766155, 0.20348772, 0.12909427, 0.13689543, 0.99787792, 0.30218923, 0.10661474, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORC/S12_ICSD_26463/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:dfc991d36a12d5af\n", "developer": ["4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8", "4d62befd-21c4-42b8-a472-86132e6591f3", "c4d2afd1-647e-4347-ae94-5e4772c16883"], "disclaimer": "Computer generated", "domain": "openkim.org", "executables": ["runner"], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "matching-models": ["standard-models"], "publication-year": "2023", "source-citations": [{"abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. 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It was originally developed to describe interactions in solid and liquid forms of silicon. The key idea underlying the functional form is a geometric constraint introduced through the three-body term that preferences the ground state crystal structure. The generalized SW form includes support for multiple species. This driver is compatible with the SW potential implemented in LAMMPS, however the parameter format is different (see the README file for details). In timing tests, this driver is comparable to or somewhat faster than the implementation in LAMMPS.", "developer": ["0b33018e-bd5e-4255-be3b-4b7ea23e8347", "ab6d961d-2cfc-42a2-94b7-94343a4d7cf8"], "doi": "10.25950/934dca3e", "domain": "openkim.org", "executables": ["CreateDispatch.sh", "lammps_sw_2_kim_sw.py"], "implementer": ["5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "f9afb302-b4eb-4b55-a4e3-676ba64bfb77"], "kim-api-version": "2.2", "maintainer-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "publication-year": "2021", "simulator-potential-compatibility": [{"compatibility": "partial", "compatibility-notes": "This driver is consistent with 'pair_style sw' in the LAMMPS package, but the parameter file has a different format and the driver is less general than the LAMMPS implementation. Specifically, in the KIM parameter file, only independent pairwise parameters are read in and the three-body parameters are generated through geometric averaging. In addition, the costheta_0 parameter is assumed to be the same for all three-body interactions and the tolerance parameter introduced in LAMMPS for efficiency is not supported. See the README file for details. A Python utility \"lammps_sw_2_kim_sw.py\" is provided to translate LAMMPS 'pair_style sw' parameter files to the KIM model driver format.", "simulator-name": "LAMMPS", "simulator-potential": "sw"}], "source-citations": [{"author": "Stillinger, Frank H. and Weber, Thomas A.", "doi": "10.1103/PhysRevB.31.5262", "issue": "8", "journal": "Physical Review B", "month": "Apr", "pages": "5262--5271", "publisher": "American Physical Society", "recordkey": "MD_335816936951_005a", "recordprimary": "recordprimary", "recordtype": "article", "title": "Computer simulation of local order in condensed phases of silicon", "volume": "31", "year": "1985"}, {"author": "Tadmor, Ellad B. and Miller, Ronald E.", "doi": "10.1017/CBO9781139003582", "publisher": "Cambridge University Press", "recordkey": "MD_335816936951_005b", "recordtype": "book", "title": "Modeling Materials: {C}ontinuum, Atomistic and Multiscale Techniques", "year": "2011"}, {"author": "Zhou, X. W. and Ward, D. K. and Martin, J. E. and van Swol, F. B. and Cruz-Campa, J. L. and Zubia, D.", "doi": "10.1103/PhysRevB.88.085309", "issue": "8", "journal": "Physical Review {B}", "month": "Aug", "numpages": "14", "pages": "085309", "publisher": "American Physical Society", "recordkey": "MD_335816936951_005c", "recordtype": "article", "title": "Stillinger-Weber potential for the {II-VI} elements {Zn-Cd-Hg-S-Se-Te}", "volume": "88", "year": "2013"}], "title": "Stillinger-Weber (SW) Model Driver v005", "created_on": "2023-11-01 01:54:30.517344"}, "contributor-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "creator": "Mingjian Wen", "description": "Bulk and multilayered thin film crystals of II-VI semiconductor compounds are the leading materials for infrared sensing, gamma-ray detection, photovoltaics, and quantum dot lighting applications. The key to achieving high performance for these applications is reducing crystallographic defects. Unfortunately, past efforts to improve these materials have been prolonged due to a lack of understanding with regards to defect formation and evolution mechanisms. To enable high-fidelity and high-efficiency atomistic simulations of defect mechanisms, this paper develops a Stillinger-Weber interatomic potential database for semiconductor compounds composed of the major II-VI elements Zn, Cd, Hg, S, Se, and Te. The potential's fidelity is achieved by optimizing all the pertinent model parameters, by imposing reasonable energy trends to correctly capture the transformation between elemental, solid solution, and compound phases, and by capturing exactly the experimental cohesive energies, lattice constants, and bulk moduli of all binary compounds. Verification tests indicate that our model correctly predicts crystalline growth of all binary compounds during molecular dynamics simulations of vapor deposition. Two stringent cases convincingly show that our potential is applicable for a variety of compound configurations involving all the six elements considered here. In the first case, we demonstrate a successful molecular dynamics simulation of crystalline growth of an alloyed (Cd_0.28Zn_0.68Hg_0.04) (Te_0.20Se_0.18S_0.62) compound on a ZnS substrate. In the second case, we demonstrate the predictive power of our model on defects, such as misfit dislocations, stacking faults, and subgrain nucleation, using a complex growth simulation of ZnS/CdSe/HgTe multilayers that also contain all the six elements considered here. Using CdTe as a case study, a comprehensive comparison of our potential with literature potentials is also made. Finally, we also propose unique insights for improving the Stillinger-Weber potential in future developments.", "developer": ["4f4b2891-b27a-4e6d-aa56-6ffcb0e52407", "6d548606-2cec-46c9-8806-eceef4f2f487", "1271037f-5beb-4923-a3f6-fdef3702e459", "4c00b191-ab1c-4b16-87ce-7f0e5ea15749", "963af69b-0d9e-4d62-b343-3787080c71c5", "bc36536b-173b-415c-a84e-998469e21402"], "doi": "10.25950/8846e83d", "domain": "openkim.org", "implementer": ["5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6"], "kim-api-version": "2.0", "maintainer-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "model-driver": "SW__MD_335816936951_005", "potential-type": "sw", "publication-year": "2021", "source-citations": [{"author": "Stillinger, Frank H. and Weber, Thomas A.", "doi": "10.1103/PhysRevB.31.5262", "issue": "8", "journal": "Physical Review B", "month": "Apr", "pages": "5262--5271", "publisher": "American Physical Society", "recordkey": "MO_503261197030_003a", "recordtype": "article", "title": "Computer simulation of local order in condensed phases of silicon", "volume": "31", "year": "1985"}, {"author": "E. 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The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.", "developer": ["4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8"], "doi": "10.25950/e8a7ed84", "domain": "openkim.org", "executables": ["runner", "scripts/get_species_combos.py", "scripts/get_taken_rd_kimnums.py", "test_template/runner"], "funding": [{"award-number": "NSF DMR-1834251", "award-title": "Collaborative Research: Reliable Materials Simulation based on the Knowledgebase of Interatomic Models (KIM)", "funder-identifier": "https://doi.org/10.13039/100000001", "funder-identifier-type": "Crossref Funder ID", "funder-name": "National Science Foundation", "scheme-uri": "http://doi.org/"}], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "properties": ["tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal", "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt"], "publication-year": "2023", "simulator-name": "ase", "source-citations": [{"abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Curtarolo, Stefano and Setyawan, Wahyu and Wang, Shidong and Xue, Junkai and Yang, Kesong and Taylor, Richard H. and Nelson, Lance J. and Hart, Gus L.W. and Sanvito, Stefano and Buongiorno-Nardelli, Marco and Mingo, Natalio and Levy, Ohad", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TD_457028483760_001a", "recordtype": "article", "title": "{AFLOWLIB.ORG}: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}, {"abstract": "To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it \u2014 all while considering the diversity of users\u2019 experience levels and usage needs. The recently formulated FAIR\u00a0principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow.org, a web ecosystem developed to provide FAIR-compliant access to the AFLOW\u00a0databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow.org\u00a0goes beyond data-access by providing applications to important features of the AFLOW\u00a0software\u00a0[1], assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW\u00a0tutorials and materials science education to a global and diverse audiences will also be presented.", "author": "Esters, Marco and Oses, Corey and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Hicks, David and Mehl, Michael J. and Rose, Frisco and Smolyanyuk, Andriy and Calzolari, Arrigo and Campilongo, Xiomara and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111808", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "Autonomous materials science, Materials genome initiative, aflow, Computational ecosystems, Online tools, Database, Ab initio", "pages": "111808", "recordkey": "TD_457028483760_001b", "recordtype": "article", "title": "aflow.org: A web ecosystem of databases, software and tools", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622005195", "volume": "216", "year": "2023"}, {"abstract": "The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets \u2014 facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems.", "author": "Oses, Corey and Esters, Marco and Hicks, David and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Mehl, Michael J. and Smolyanyuk, Andriy and Campilongo, Xiomara and {van de Walle}, Axel and Schroers, Jan and Kusne, A. Gilad and Takeuchi, Ichiro and Zurek, Eva and Nardelli, Marco Buongiorno and Fornari, Marco and Lederer, Yoav and Levy, Ohad and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111889", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "AFLOW, Autonomous computation, Machine learning, Workflows", "pages": "111889", "recordkey": "TD_457028483760_001c", "recordtype": "article", "title": "aflow++: A {C}++ framework for autonomous materials design", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622006000", "volume": "217", "year": "2023"}], "title": "Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001", "created_on": "2023-11-01 01:53:42.625615"}, "dependencies": [], "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oI120_71_lmn6o at zero temperature and applied stress by performing symmetry-constrained relaxation. 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The interactions between atoms were modeled using a modified form of the Tersoff potential in combination with a realistic repulsive potential obtained from density-functional theory calculations. The simulation cell was cubic, contained 8000 atoms and had periodic boundaries. The temperature of the simulation was about 150 K. Our results indicate strong anisotropy in the Ed values for both Si and C PKA. The displacement threshold for Si varies from about 36 eV along [001] to 113 eV along [111], while Ed for C varies from 28 eV along [111] to 71 eV along [111]. These results are in good agreement with experimental observations.", "developer": ["efdb2189-a0b2-40f4-b2e1-bca4423f583f", "d5c826b2-1048-431c-bab6-0347f1c80c45", "533747fa-ca92-4ba4-8ad4-92c6c638b23c"], "doi": "10.25950/ab249ae7", "domain": "openkim.org", "kim-api-version": "2.1", "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "potential-type": "tersoff", "publication-year": "2019", "simulator-name": "LAMMPS", "simulator-potential": "tersoff/zbl", "source-citations": [{"author": "Devanathan, R. and de la Rubia, T. 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for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. 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No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.", "developer": ["4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8"], "doi": "10.25950/e8a7ed84", "domain": "openkim.org", "executables": ["runner", "scripts/get_species_combos.py", "scripts/get_taken_rd_kimnums.py", "test_template/runner"], "funding": [{"award-number": "NSF DMR-1834251", "award-title": "Collaborative Research: Reliable Materials Simulation based on the Knowledgebase of Interatomic Models (KIM)", "funder-identifier": "https://doi.org/10.13039/100000001", "funder-identifier-type": "Crossref Funder ID", "funder-name": "National Science Foundation", "scheme-uri": "http://doi.org/"}], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "properties": ["tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal", "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt"], "publication-year": "2023", "simulator-name": "ase", "source-citations": [{"abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Curtarolo, Stefano and Setyawan, Wahyu and Wang, Shidong and Xue, Junkai and Yang, Kesong and Taylor, Richard H. and Nelson, Lance J. and Hart, Gus L.W. and Sanvito, Stefano and Buongiorno-Nardelli, Marco and Mingo, Natalio and Levy, Ohad", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TD_457028483760_001a", "recordtype": "article", "title": "{AFLOWLIB.ORG}: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}, {"abstract": "To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it \u2014 all while considering the diversity of users\u2019 experience levels and usage needs. The recently formulated FAIR\u00a0principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow.org, a web ecosystem developed to provide FAIR-compliant access to the AFLOW\u00a0databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow.org\u00a0goes beyond data-access by providing applications to important features of the AFLOW\u00a0software\u00a0[1], assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW\u00a0tutorials and materials science education to a global and diverse audiences will also be presented.", "author": "Esters, Marco and Oses, Corey and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Hicks, David and Mehl, Michael J. and Rose, Frisco and Smolyanyuk, Andriy and Calzolari, Arrigo and Campilongo, Xiomara and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111808", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "Autonomous materials science, Materials genome initiative, aflow, Computational ecosystems, Online tools, Database, Ab initio", "pages": "111808", "recordkey": "TD_457028483760_001b", "recordtype": "article", "title": "aflow.org: A web ecosystem of databases, software and tools", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622005195", "volume": "216", "year": "2023"}, {"abstract": "The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets \u2014 facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems.", "author": "Oses, Corey and Esters, Marco and Hicks, David and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Mehl, Michael J. and Smolyanyuk, Andriy and Campilongo, Xiomara and {van de Walle}, Axel and Schroers, Jan and Kusne, A. Gilad and Takeuchi, Ichiro and Zurek, Eva and Nardelli, Marco Buongiorno and Fornari, Marco and Lederer, Yoav and Levy, Ohad and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111889", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "AFLOW, Autonomous computation, Machine learning, Workflows", "pages": "111889", "recordkey": "TD_457028483760_001c", "recordtype": "article", "title": "aflow++: A {C}++ framework for autonomous materials design", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622006000", "volume": "217", "year": "2023"}], "title": "Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001", "created_on": "2023-11-01 01:53:42.625615"}, "dependencies": [], "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oI120_71_lmn6o at zero temperature and applied stress by performing symmetry-constrained relaxation. 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The interactions between atoms were modeled using a modified form of the Tersoff potential in combination with a realistic repulsive potential obtained from density-functional theory calculations. The simulation cell was cubic, contained 8000 atoms and had periodic boundaries. The temperature of the simulation was about 150 K. Our results indicate strong anisotropy in the Ed values for both Si and C PKA. The displacement threshold for Si varies from about 36 eV along [001] to 113 eV along [111], while Ed for C varies from 28 eV along [111] to 71 eV along [111]. These results are in good agreement with experimental observations.", "developer": ["efdb2189-a0b2-40f4-b2e1-bca4423f583f", "d5c826b2-1048-431c-bab6-0347f1c80c45", "533747fa-ca92-4ba4-8ad4-92c6c638b23c"], "doi": "10.25950/ab249ae7", "domain": "openkim.org", "kim-api-version": "2.1", "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "potential-type": "tersoff", "publication-year": "2019", "simulator-name": "LAMMPS", "simulator-potential": "tersoff/zbl", "source-citations": [{"author": "Devanathan, R. and de la Rubia, T. 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Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Curtarolo, Stefano and Setyawan, Wahyu and Wang, Shidong and Xue, Junkai and Yang, Kesong and Taylor, Richard H. and Nelson, Lance J. and Hart, Gus L.W. and Sanvito, Stefano and Buongiorno-Nardelli, Marco and Mingo, Natalio and Levy, Ohad", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TD_457028483760_001a", "recordtype": "article", "title": "{AFLOWLIB.ORG}: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}, {"abstract": "To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it \u2014 all while considering the diversity of users\u2019 experience levels and usage needs. The recently formulated FAIR\u00a0principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow.org, a web ecosystem developed to provide FAIR-compliant access to the AFLOW\u00a0databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow.org\u00a0goes beyond data-access by providing applications to important features of the AFLOW\u00a0software\u00a0[1], assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW\u00a0tutorials and materials science education to a global and diverse audiences will also be presented.", "author": "Esters, Marco and Oses, Corey and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Hicks, David and Mehl, Michael J. and Rose, Frisco and Smolyanyuk, Andriy and Calzolari, Arrigo and Campilongo, Xiomara and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111808", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "Autonomous materials science, Materials genome initiative, aflow, Computational ecosystems, Online tools, Database, Ab initio", "pages": "111808", "recordkey": "TD_457028483760_001b", "recordtype": "article", "title": "aflow.org: A web ecosystem of databases, software and tools", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622005195", "volume": "216", "year": "2023"}, {"abstract": "The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets \u2014 facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems.", "author": "Oses, Corey and Esters, Marco and Hicks, David and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Mehl, Michael J. and Smolyanyuk, Andriy and Campilongo, Xiomara and {van de Walle}, Axel and Schroers, Jan and Kusne, A. Gilad and Takeuchi, Ichiro and Zurek, Eva and Nardelli, Marco Buongiorno and Fornari, Marco and Lederer, Yoav and Levy, Ohad and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111889", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "AFLOW, Autonomous computation, Machine learning, Workflows", "pages": "111889", "recordkey": "TD_457028483760_001c", "recordtype": "article", "title": "aflow++: A {C}++ framework for autonomous materials design", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622006000", "volume": "217", "year": "2023"}], "title": "Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001", "created_on": "2023-11-01 01:53:42.625615"}, "dependencies": [], "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for S in AFLOW crystal prototype A_aP28_2_14i at zero temperature and applied stress by performing symmetry-constrained relaxation. The parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are: a, b/a, c/a, alpha, beta, gamma, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, x5, y5, z5, x6, y6, z6, x7, y7, z7, x8, y8, z8, x9, y9, z9, x10, y10, z10, x11, y11, z11, x12, y12, z12, x13, y13, z13, x14, y14, z14. The initial guess for these parameters is:\n15.9495, 0.38087087, 0.66776388, 78.9845, 85.203, 99.0303, 0.34877149, 0.67012133, 0.43139547, 0.27788038, 0.92336109, 0.44455277, 0.14946637, 0.80460175, 0.44226791, 0.090202254, 0.68177284, 0.627937, 0.06821847, 0.96032517, 0.7024663, 0.16301686, 0.023608159, 0.81866969, 0.11044906, 0.88461589, 0.0060881321, 0.11921806, 0.5432287, 0.054612382, 0.22200822, 0.50493062, 0.15723622, 0.3213629, 0.43182586, 0.044584447, 0.41512629, 0.71870169, 0.98363782, 0.40407461, 0.87923222, 0.79876763, 0.46279487, 0.7075716, 0.67615922, 0.36604841, 0.50358933, 0.61304861, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/TRI/S14_ICSD_408504/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:d73df7bd41e54345\n", "developer": ["4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8", "4d62befd-21c4-42b8-a472-86132e6591f3", "c4d2afd1-647e-4347-ae94-5e4772c16883"], "disclaimer": "Computer generated", "domain": "openkim.org", "executables": ["runner"], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "matching-models": ["standard-models"], "publication-year": "2023", "source-citations": [{"abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Stefano Curtarolo and Wahyu Setyawan and Shidong Wang and Junkai Xue and Kesong Yang and Richard H. Taylor and Lance J. Nelson and Gus L.W. Hart and Stefano Sanvito and Marco Buongiorno-Nardelli and Natalio Mingo and Ohad Levy", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TE_073817817914_001a", "recordtype": "article", "title": "AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}], "species": ["S"], "test-driver": "EquilibriumCrystalStructure__TD_457028483760_001", "title": "Equilibrium crystal structure and energy for S in AFLOW crystal prototype A_aP28_2_14i v001", "created_on": "2023-11-01 01:54:25.267297"}, "subject": {"extended-id": "SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003", "short-id": "MO_503261197030_003", "kimid-prefix": "SW_ZhouWardMartin_2013_CdTeZnSeHgS", "kimid-typecode": "mo", "kimid-number": "503261197030", "kimid-version": "003", "kimid-version-as-integer": {"$numberInt": "3"}, "name": "SW_ZhouWardMartin_2013_CdTeZnSeHgS", "type": "mo", "kimnum": "503261197030", "version": {"$numberInt": "3"}, "shortcode": "MO_503261197030", "kimcode": "SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003", "path": "mo/SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003", "approved": true, "_id": "SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003", "makeable": true, "subject": true, "driver": {"extended-id": "SW__MD_335816936951_005", "short-id": "MD_335816936951_005", "kimid-prefix": "SW", "kimid-typecode": "md", "kimid-number": "335816936951", "kimid-version": "005", "kimid-version-as-integer": {"$numberInt": "5"}, "name": "SW", "type": "md", "kimnum": "335816936951", "version": {"$numberInt": "5"}, "shortcode": "MD_335816936951", "kimcode": "SW__MD_335816936951_005", "path": "md/SW__MD_335816936951_005", "approved": true, "_id": "SW__MD_335816936951_005", "makeable": true, "driver": true, "contributor-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "description": "This is a model driver for the generalized Stillinger-Weber (SW) potential, which includes both two-body and three-body terms. It was originally developed to describe interactions in solid and liquid forms of silicon. The key idea underlying the functional form is a geometric constraint introduced through the three-body term that preferences the ground state crystal structure. The generalized SW form includes support for multiple species. This driver is compatible with the SW potential implemented in LAMMPS, however the parameter format is different (see the README file for details). In timing tests, this driver is comparable to or somewhat faster than the implementation in LAMMPS.", "developer": ["0b33018e-bd5e-4255-be3b-4b7ea23e8347", "ab6d961d-2cfc-42a2-94b7-94343a4d7cf8"], "doi": "10.25950/934dca3e", "domain": "openkim.org", "executables": ["CreateDispatch.sh", "lammps_sw_2_kim_sw.py"], "implementer": ["5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "f9afb302-b4eb-4b55-a4e3-676ba64bfb77"], "kim-api-version": "2.2", "maintainer-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "publication-year": "2021", "simulator-potential-compatibility": [{"compatibility": "partial", "compatibility-notes": "This driver is consistent with 'pair_style sw' in the LAMMPS package, but the parameter file has a different format and the driver is less general than the LAMMPS implementation. Specifically, in the KIM parameter file, only independent pairwise parameters are read in and the three-body parameters are generated through geometric averaging. In addition, the costheta_0 parameter is assumed to be the same for all three-body interactions and the tolerance parameter introduced in LAMMPS for efficiency is not supported. See the README file for details. A Python utility \"lammps_sw_2_kim_sw.py\" is provided to translate LAMMPS 'pair_style sw' parameter files to the KIM model driver format.", "simulator-name": "LAMMPS", "simulator-potential": "sw"}], "source-citations": [{"author": "Stillinger, Frank H. and Weber, Thomas A.", "doi": "10.1103/PhysRevB.31.5262", "issue": "8", "journal": "Physical Review B", "month": "Apr", "pages": "5262--5271", "publisher": "American Physical Society", "recordkey": "MD_335816936951_005a", "recordprimary": "recordprimary", "recordtype": "article", "title": "Computer simulation of local order in condensed phases of silicon", "volume": "31", "year": "1985"}, {"author": "Tadmor, Ellad B. and Miller, Ronald E.", "doi": "10.1017/CBO9781139003582", "publisher": "Cambridge University Press", "recordkey": "MD_335816936951_005b", "recordtype": "book", "title": "Modeling Materials: {C}ontinuum, Atomistic and Multiscale Techniques", "year": "2011"}, {"author": "Zhou, X. W. and Ward, D. K. and Martin, J. E. and van Swol, F. B. and Cruz-Campa, J. L. and Zubia, D.", "doi": "10.1103/PhysRevB.88.085309", "issue": "8", "journal": "Physical Review {B}", "month": "Aug", "numpages": "14", "pages": "085309", "publisher": "American Physical Society", "recordkey": "MD_335816936951_005c", "recordtype": "article", "title": "Stillinger-Weber potential for the {II-VI} elements {Zn-Cd-Hg-S-Se-Te}", "volume": "88", "year": "2013"}], "title": "Stillinger-Weber (SW) Model Driver v005", "created_on": "2023-11-01 01:54:30.517344"}, "contributor-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "creator": "Mingjian Wen", "description": "Bulk and multilayered thin film crystals of II-VI semiconductor compounds are the leading materials for infrared sensing, gamma-ray detection, photovoltaics, and quantum dot lighting applications. The key to achieving high performance for these applications is reducing crystallographic defects. Unfortunately, past efforts to improve these materials have been prolonged due to a lack of understanding with regards to defect formation and evolution mechanisms. To enable high-fidelity and high-efficiency atomistic simulations of defect mechanisms, this paper develops a Stillinger-Weber interatomic potential database for semiconductor compounds composed of the major II-VI elements Zn, Cd, Hg, S, Se, and Te. The potential's fidelity is achieved by optimizing all the pertinent model parameters, by imposing reasonable energy trends to correctly capture the transformation between elemental, solid solution, and compound phases, and by capturing exactly the experimental cohesive energies, lattice constants, and bulk moduli of all binary compounds. Verification tests indicate that our model correctly predicts crystalline growth of all binary compounds during molecular dynamics simulations of vapor deposition. Two stringent cases convincingly show that our potential is applicable for a variety of compound configurations involving all the six elements considered here. In the first case, we demonstrate a successful molecular dynamics simulation of crystalline growth of an alloyed (Cd_0.28Zn_0.68Hg_0.04) (Te_0.20Se_0.18S_0.62) compound on a ZnS substrate. In the second case, we demonstrate the predictive power of our model on defects, such as misfit dislocations, stacking faults, and subgrain nucleation, using a complex growth simulation of ZnS/CdSe/HgTe multilayers that also contain all the six elements considered here. Using CdTe as a case study, a comprehensive comparison of our potential with literature potentials is also made. Finally, we also propose unique insights for improving the Stillinger-Weber potential in future developments.", "developer": ["4f4b2891-b27a-4e6d-aa56-6ffcb0e52407", "6d548606-2cec-46c9-8806-eceef4f2f487", "1271037f-5beb-4923-a3f6-fdef3702e459", "4c00b191-ab1c-4b16-87ce-7f0e5ea15749", "963af69b-0d9e-4d62-b343-3787080c71c5", "bc36536b-173b-415c-a84e-998469e21402"], "doi": "10.25950/8846e83d", "domain": "openkim.org", "implementer": ["5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6"], "kim-api-version": "2.0", "maintainer-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "model-driver": "SW__MD_335816936951_005", "potential-type": "sw", "publication-year": "2021", "source-citations": [{"author": "Stillinger, Frank H. and Weber, Thomas A.", "doi": "10.1103/PhysRevB.31.5262", "issue": "8", "journal": "Physical Review B", "month": "Apr", "pages": "5262--5271", "publisher": "American Physical Society", "recordkey": "MO_503261197030_003a", "recordtype": "article", "title": "Computer simulation of local order in condensed phases of silicon", "volume": "31", "year": "1985"}, {"author": "E. B. Tadmor and R. E. Miller", "publisher": "Cambridge University Press", "recordkey": "MO_503261197030_003b", "recordtype": "book", "title": "Modeling Materials: {C}ontinuum, Atomistic and Multiscale Techniques", "year": "2011"}, {"author": "Zhou, X. W. and Ward, D. K. and Martin, J. E. and van Swol, F. B. and Cruz-Campa, J. L. and Zubia, D.", "doi": "10.1103/PhysRevB.88.085309", "issue": "8", "journal": "Physical Review B", "month": "Aug", "numpages": "14", "pages": "085309", "publisher": "American Physical Society", "recordkey": "MO_503261197030_003c", "recordprimary": "recordprimary", "recordtype": "article", "title": "Stillinger--{W}eber potential for the {II}-{VI} elements {Zn}-{Cd}-{Hg}-{S}-{Se}-{Te}", "volume": "88", "year": "2013"}], "species": ["Cd", "Te", "Zn", "Se", "Hg", "S"], "title": "Stillinger-Weber potential for the Zn-Cd-Hg-S-Se-Te system developed by Zhou et al. (2013) v003", "created_on": "2023-11-01 01:54:32.517361"}, "test": "EquilibriumCrystalStructure_A_aP28_2_14i_S__TE_073817817914_001", "model": "SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003", "domain": "openkim.org", "test-result-id": "TE_073817817914_001-and-MO_503261197030_003-1698804153-tr", "created_on": "2023-11-01 02:02:45.952676"}, "created_on": "2023-11-01 02:02:45.952676", "inserted_on": "2023-11-01 02:02:46.022472", "latest": true}, -{"_id": {"$oid": "6541b1c634f4ef43cc7d381b"}, "property-id": "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt", "instance-id": {"$numberInt": "2"}, "prototype-label": {"source-value": "A_aP28_2_14i"}, "stoichiometric-species": {"source-value": ["S"]}, "a": {"source-value": {"$numberDouble": "14.2589"}, "source-unit": "angstrom", "si-unit": "m", "si-value": {"$numberDouble": "1.42589e-09"}}, "cell-cauchy-stress": {"source-value": [{"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}], "source-unit": "eV/angstrom^3", "si-unit": "kg / m s^2", "si-value": [{"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}]}, "temperature": {"source-value": {"$numberDouble": "0.0"}, "source-unit": "K", "si-unit": "K", "si-value": {"$numberDouble": "0.0"}}, "parameter-names": {"source-value": ["b/a", "c/a", "alpha", "beta", "gamma", "x1", "y1", "z1", "x2", "y2", "z2", "x3", "y3", "z3", "x4", "y4", "z4", "x5", "y5", "z5", "x6", "y6", "z6", "x7", "y7", "z7", "x8", "y8", "z8", "x9", "y9", "z9", "x10", "y10", "z10", "x11", "y11", "z11", "x12", "y12", "z12", "x13", "y13", "z13", "x14", "y14", "z14"]}, "parameter-values": {"source-value": [{"$numberDouble": "0.38709157"}, {"$numberDouble": "0.76068981"}, {"$numberDouble": "77.7599"}, {"$numberDouble": "84.26"}, {"$numberDouble": "89.0907"}, {"$numberDouble": "0.39402747"}, {"$numberDouble": "0.78547345"}, {"$numberDouble": "0.33275023"}, {"$numberDouble": "0.26560183"}, {"$numberDouble": "0.041802117"}, {"$numberDouble": "0.5416164"}, {"$numberDouble": "0.16013967"}, {"$numberDouble": "0.71035797"}, {"$numberDouble": "0.40102915"}, {"$numberDouble": "0.11024723"}, {"$numberDouble": "0.54028666"}, {"$numberDouble": "0.70769019"}, {"$numberDouble": "0.046705464"}, {"$numberDouble": "0.074414659"}, {"$numberDouble": "0.60662524"}, {"$numberDouble": "0.18998176"}, {"$numberDouble": "0.97526678"}, {"$numberDouble": "0.84834152"}, {"$numberDouble": "0.045844987"}, {"$numberDouble": "0.89427093"}, {"$numberDouble": "0.13132749"}, {"$numberDouble": "0.10465902"}, {"$numberDouble": "0.41923519"}, {"$numberDouble": "0.0013217644"}, {"$numberDouble": "0.25252367"}, {"$numberDouble": "0.71241428"}, {"$numberDouble": "0.13040389"}, {"$numberDouble": "0.32184421"}, {"$numberDouble": "0.41017241"}, {"$numberDouble": "0.91619559"}, {"$numberDouble": "0.47065243"}, {"$numberDouble": "0.73476388"}, {"$numberDouble": "0.052775631"}, {"$numberDouble": "0.40754808"}, {"$numberDouble": "0.94519091"}, {"$numberDouble": "0.78050745"}, {"$numberDouble": "0.5291954"}, {"$numberDouble": "0.72887494"}, {"$numberDouble": "0.57545982"}, {"$numberDouble": "0.3218688"}, {"$numberDouble": "0.49630416"}, {"$numberDouble": "0.63456697"}]}, "meta": {"uuid": "TE_073817817914_001-and-MO_503261197030_003-1698804153-tr", "path": "tr/TE_073817817914_001-and-MO_503261197030_003-1698804153-tr", "type": "tr", "_id": "TE_073817817914_001-and-MO_503261197030_003-1698804153-tr", "runner": {"extended-id": "EquilibriumCrystalStructure_A_aP28_2_14i_S__TE_073817817914_001", "short-id": "TE_073817817914_001", "kimid-prefix": "EquilibriumCrystalStructure_A_aP28_2_14i_S", "kimid-typecode": "te", "kimid-number": "073817817914", "kimid-version": "001", "kimid-version-as-integer": {"$numberInt": "1"}, "name": "EquilibriumCrystalStructure_A_aP28_2_14i_S", "type": "te", "kimnum": "073817817914", "version": {"$numberInt": "1"}, "shortcode": "TE_073817817914", "kimcode": "EquilibriumCrystalStructure_A_aP28_2_14i_S__TE_073817817914_001", "path": "te/EquilibriumCrystalStructure_A_aP28_2_14i_S__TE_073817817914_001", "approved": true, "_id": "EquilibriumCrystalStructure_A_aP28_2_14i_S__TE_073817817914_001", "makeable": true, "runner": true, "driver": {"extended-id": "EquilibriumCrystalStructure__TD_457028483760_001", "short-id": "TD_457028483760_001", "kimid-prefix": "EquilibriumCrystalStructure", "kimid-typecode": "td", "kimid-number": "457028483760", "kimid-version": "001", "kimid-version-as-integer": {"$numberInt": "1"}, "name": "EquilibriumCrystalStructure", "type": "td", "kimnum": "457028483760", "version": {"$numberInt": "1"}, "shortcode": "TD_457028483760", "kimcode": "EquilibriumCrystalStructure__TD_457028483760_001", "path": "td/EquilibriumCrystalStructure__TD_457028483760_001", "approved": true, "_id": "EquilibriumCrystalStructure__TD_457028483760_001", "makeable": true, "driver": true, "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.", "developer": ["4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8"], "doi": "10.25950/e8a7ed84", "domain": "openkim.org", "executables": ["runner", "scripts/get_species_combos.py", "scripts/get_taken_rd_kimnums.py", "test_template/runner"], "funding": [{"award-number": "NSF DMR-1834251", "award-title": "Collaborative Research: Reliable Materials Simulation based on the Knowledgebase of Interatomic Models (KIM)", "funder-identifier": "https://doi.org/10.13039/100000001", "funder-identifier-type": "Crossref Funder ID", "funder-name": "National Science Foundation", "scheme-uri": "http://doi.org/"}], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "properties": ["tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal", "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt"], "publication-year": "2023", "simulator-name": "ase", "source-citations": [{"abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Curtarolo, Stefano and Setyawan, Wahyu and Wang, Shidong and Xue, Junkai and Yang, Kesong and Taylor, Richard H. and Nelson, Lance J. and Hart, Gus L.W. and Sanvito, Stefano and Buongiorno-Nardelli, Marco and Mingo, Natalio and Levy, Ohad", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TD_457028483760_001a", "recordtype": "article", "title": "{AFLOWLIB.ORG}: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}, {"abstract": "To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it \u2014 all while considering the diversity of users\u2019 experience levels and usage needs. The recently formulated FAIR\u00a0principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow.org, a web ecosystem developed to provide FAIR-compliant access to the AFLOW\u00a0databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow.org\u00a0goes beyond data-access by providing applications to important features of the AFLOW\u00a0software\u00a0[1], assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW\u00a0tutorials and materials science education to a global and diverse audiences will also be presented.", "author": "Esters, Marco and Oses, Corey and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Hicks, David and Mehl, Michael J. and Rose, Frisco and Smolyanyuk, Andriy and Calzolari, Arrigo and Campilongo, Xiomara and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111808", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "Autonomous materials science, Materials genome initiative, aflow, Computational ecosystems, Online tools, Database, Ab initio", "pages": "111808", "recordkey": "TD_457028483760_001b", "recordtype": "article", "title": "aflow.org: A web ecosystem of databases, software and tools", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622005195", "volume": "216", "year": "2023"}, {"abstract": "The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets \u2014 facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems.", "author": "Oses, Corey and Esters, Marco and Hicks, David and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Mehl, Michael J. and Smolyanyuk, Andriy and Campilongo, Xiomara and {van de Walle}, Axel and Schroers, Jan and Kusne, A. Gilad and Takeuchi, Ichiro and Zurek, Eva and Nardelli, Marco Buongiorno and Fornari, Marco and Lederer, Yoav and Levy, Ohad and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111889", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "AFLOW, Autonomous computation, Machine learning, Workflows", "pages": "111889", "recordkey": "TD_457028483760_001c", "recordtype": "article", "title": "aflow++: A {C}++ framework for autonomous materials design", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622006000", "volume": "217", "year": "2023"}], "title": "Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001", "created_on": "2023-11-01 01:53:42.625615"}, "dependencies": [], "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for S in AFLOW crystal prototype A_aP28_2_14i at zero temperature and applied stress by performing symmetry-constrained relaxation. The parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are: a, b/a, c/a, alpha, beta, gamma, x1, y1, z1, x2, y2, z2, x3, y3, z3, x4, y4, z4, x5, y5, z5, x6, y6, z6, x7, y7, z7, x8, y8, z8, x9, y9, z9, x10, y10, z10, x11, y11, z11, x12, y12, z12, x13, y13, z13, x14, y14, z14. The initial guess for these parameters is:\n15.9495, 0.38087087, 0.66776388, 78.9845, 85.203, 99.0303, 0.34877149, 0.67012133, 0.43139547, 0.27788038, 0.92336109, 0.44455277, 0.14946637, 0.80460175, 0.44226791, 0.090202254, 0.68177284, 0.627937, 0.06821847, 0.96032517, 0.7024663, 0.16301686, 0.023608159, 0.81866969, 0.11044906, 0.88461589, 0.0060881321, 0.11921806, 0.5432287, 0.054612382, 0.22200822, 0.50493062, 0.15723622, 0.3213629, 0.43182586, 0.044584447, 0.41512629, 0.71870169, 0.98363782, 0.40407461, 0.87923222, 0.79876763, 0.46279487, 0.7075716, 0.67615922, 0.36604841, 0.50358933, 0.61304861, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/TRI/S14_ICSD_408504/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:d73df7bd41e54345\n", "developer": ["4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8", "4d62befd-21c4-42b8-a472-86132e6591f3", "c4d2afd1-647e-4347-ae94-5e4772c16883"], "disclaimer": "Computer generated", "domain": "openkim.org", "executables": ["runner"], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "matching-models": ["standard-models"], "publication-year": "2023", "source-citations": [{"abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Stefano Curtarolo and Wahyu Setyawan and Shidong Wang and Junkai Xue and Kesong Yang and Richard H. Taylor and Lance J. Nelson and Gus L.W. Hart and Stefano Sanvito and Marco Buongiorno-Nardelli and Natalio Mingo and Ohad Levy", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TE_073817817914_001a", "recordtype": "article", "title": "AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}], "species": ["S"], "test-driver": "EquilibriumCrystalStructure__TD_457028483760_001", "title": "Equilibrium crystal structure and energy for S in AFLOW crystal prototype A_aP28_2_14i v001", "created_on": "2023-11-01 01:54:25.267297"}, "subject": {"extended-id": "SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003", "short-id": "MO_503261197030_003", "kimid-prefix": "SW_ZhouWardMartin_2013_CdTeZnSeHgS", "kimid-typecode": "mo", "kimid-number": "503261197030", "kimid-version": "003", "kimid-version-as-integer": {"$numberInt": "3"}, "name": "SW_ZhouWardMartin_2013_CdTeZnSeHgS", "type": "mo", "kimnum": "503261197030", "version": {"$numberInt": "3"}, "shortcode": "MO_503261197030", "kimcode": "SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003", "path": "mo/SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003", "approved": true, "_id": "SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003", "makeable": true, "subject": true, "driver": {"extended-id": "SW__MD_335816936951_005", "short-id": "MD_335816936951_005", "kimid-prefix": "SW", "kimid-typecode": "md", "kimid-number": "335816936951", "kimid-version": "005", "kimid-version-as-integer": {"$numberInt": "5"}, "name": "SW", "type": "md", "kimnum": "335816936951", "version": {"$numberInt": "5"}, "shortcode": "MD_335816936951", "kimcode": "SW__MD_335816936951_005", "path": "md/SW__MD_335816936951_005", "approved": true, "_id": "SW__MD_335816936951_005", "makeable": true, "driver": true, "contributor-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "description": "This is a model driver for the generalized Stillinger-Weber (SW) potential, which includes both two-body and three-body terms. It was originally developed to describe interactions in solid and liquid forms of silicon. The key idea underlying the functional form is a geometric constraint introduced through the three-body term that preferences the ground state crystal structure. The generalized SW form includes support for multiple species. This driver is compatible with the SW potential implemented in LAMMPS, however the parameter format is different (see the README file for details). In timing tests, this driver is comparable to or somewhat faster than the implementation in LAMMPS.", "developer": ["0b33018e-bd5e-4255-be3b-4b7ea23e8347", "ab6d961d-2cfc-42a2-94b7-94343a4d7cf8"], "doi": "10.25950/934dca3e", "domain": "openkim.org", "executables": ["CreateDispatch.sh", "lammps_sw_2_kim_sw.py"], "implementer": ["5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "f9afb302-b4eb-4b55-a4e3-676ba64bfb77"], "kim-api-version": "2.2", "maintainer-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "publication-year": "2021", "simulator-potential-compatibility": [{"compatibility": "partial", "compatibility-notes": "This driver is consistent with 'pair_style sw' in the LAMMPS package, but the parameter file has a different format and the driver is less general than the LAMMPS implementation. Specifically, in the KIM parameter file, only independent pairwise parameters are read in and the three-body parameters are generated through geometric averaging. In addition, the costheta_0 parameter is assumed to be the same for all three-body interactions and the tolerance parameter introduced in LAMMPS for efficiency is not supported. See the README file for details. A Python utility \"lammps_sw_2_kim_sw.py\" is provided to translate LAMMPS 'pair_style sw' parameter files to the KIM model driver format.", "simulator-name": "LAMMPS", "simulator-potential": "sw"}], "source-citations": [{"author": "Stillinger, Frank H. and Weber, Thomas A.", "doi": "10.1103/PhysRevB.31.5262", "issue": "8", "journal": "Physical Review B", "month": "Apr", "pages": "5262--5271", "publisher": "American Physical Society", "recordkey": "MD_335816936951_005a", "recordprimary": "recordprimary", "recordtype": "article", "title": "Computer simulation of local order in condensed phases of silicon", "volume": "31", "year": "1985"}, {"author": "Tadmor, Ellad B. and Miller, Ronald E.", "doi": "10.1017/CBO9781139003582", "publisher": "Cambridge University Press", "recordkey": "MD_335816936951_005b", "recordtype": "book", "title": "Modeling Materials: {C}ontinuum, Atomistic and Multiscale Techniques", "year": "2011"}, {"author": "Zhou, X. W. and Ward, D. K. and Martin, J. E. and van Swol, F. B. and Cruz-Campa, J. L. and Zubia, D.", "doi": "10.1103/PhysRevB.88.085309", "issue": "8", "journal": "Physical Review {B}", "month": "Aug", "numpages": "14", "pages": "085309", "publisher": "American Physical Society", "recordkey": "MD_335816936951_005c", "recordtype": "article", "title": "Stillinger-Weber potential for the {II-VI} elements {Zn-Cd-Hg-S-Se-Te}", "volume": "88", "year": "2013"}], "title": "Stillinger-Weber (SW) Model Driver v005", "created_on": "2023-11-01 01:54:30.517344"}, "contributor-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "creator": "Mingjian Wen", "description": "Bulk and multilayered thin film crystals of II-VI semiconductor compounds are the leading materials for infrared sensing, gamma-ray detection, photovoltaics, and quantum dot lighting applications. The key to achieving high performance for these applications is reducing crystallographic defects. Unfortunately, past efforts to improve these materials have been prolonged due to a lack of understanding with regards to defect formation and evolution mechanisms. To enable high-fidelity and high-efficiency atomistic simulations of defect mechanisms, this paper develops a Stillinger-Weber interatomic potential database for semiconductor compounds composed of the major II-VI elements Zn, Cd, Hg, S, Se, and Te. The potential's fidelity is achieved by optimizing all the pertinent model parameters, by imposing reasonable energy trends to correctly capture the transformation between elemental, solid solution, and compound phases, and by capturing exactly the experimental cohesive energies, lattice constants, and bulk moduli of all binary compounds. Verification tests indicate that our model correctly predicts crystalline growth of all binary compounds during molecular dynamics simulations of vapor deposition. Two stringent cases convincingly show that our potential is applicable for a variety of compound configurations involving all the six elements considered here. In the first case, we demonstrate a successful molecular dynamics simulation of crystalline growth of an alloyed (Cd_0.28Zn_0.68Hg_0.04) (Te_0.20Se_0.18S_0.62) compound on a ZnS substrate. In the second case, we demonstrate the predictive power of our model on defects, such as misfit dislocations, stacking faults, and subgrain nucleation, using a complex growth simulation of ZnS/CdSe/HgTe multilayers that also contain all the six elements considered here. Using CdTe as a case study, a comprehensive comparison of our potential with literature potentials is also made. Finally, we also propose unique insights for improving the Stillinger-Weber potential in future developments.", "developer": ["4f4b2891-b27a-4e6d-aa56-6ffcb0e52407", "6d548606-2cec-46c9-8806-eceef4f2f487", "1271037f-5beb-4923-a3f6-fdef3702e459", "4c00b191-ab1c-4b16-87ce-7f0e5ea15749", "963af69b-0d9e-4d62-b343-3787080c71c5", "bc36536b-173b-415c-a84e-998469e21402"], "doi": "10.25950/8846e83d", "domain": "openkim.org", "implementer": ["5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6"], "kim-api-version": "2.0", "maintainer-id": "5ca58a6a-aa46-4e5a-a2e1-b3fc6bc2efa6", "model-driver": "SW__MD_335816936951_005", "potential-type": "sw", "publication-year": "2021", "source-citations": [{"author": "Stillinger, Frank H. and Weber, Thomas A.", "doi": "10.1103/PhysRevB.31.5262", "issue": "8", "journal": "Physical Review B", "month": "Apr", "pages": "5262--5271", "publisher": "American Physical Society", "recordkey": "MO_503261197030_003a", "recordtype": "article", "title": "Computer simulation of local order in condensed phases of silicon", "volume": "31", "year": "1985"}, {"author": "E. B. Tadmor and R. E. Miller", "publisher": "Cambridge University Press", "recordkey": "MO_503261197030_003b", "recordtype": "book", "title": "Modeling Materials: {C}ontinuum, Atomistic and Multiscale Techniques", "year": "2011"}, {"author": "Zhou, X. W. and Ward, D. K. and Martin, J. E. and van Swol, F. B. and Cruz-Campa, J. L. and Zubia, D.", "doi": "10.1103/PhysRevB.88.085309", "issue": "8", "journal": "Physical Review B", "month": "Aug", "numpages": "14", "pages": "085309", "publisher": "American Physical Society", "recordkey": "MO_503261197030_003c", "recordprimary": "recordprimary", "recordtype": "article", "title": "Stillinger--{W}eber potential for the {II}-{VI} elements {Zn}-{Cd}-{Hg}-{S}-{Se}-{Te}", "volume": "88", "year": "2013"}], "species": ["Cd", "Te", "Zn", "Se", "Hg", "S"], "title": "Stillinger-Weber potential for the Zn-Cd-Hg-S-Se-Te system developed by Zhou et al. (2013) v003", "created_on": "2023-11-01 01:54:32.517361"}, "test": "EquilibriumCrystalStructure_A_aP28_2_14i_S__TE_073817817914_001", "model": "SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003", "domain": "openkim.org", "test-result-id": "TE_073817817914_001-and-MO_503261197030_003-1698804153-tr", "created_on": "2023-11-01 02:02:45.952676"}, "created_on": "2023-11-01 02:02:45.952676", "inserted_on": "2023-11-01 02:02:46.119343", "latest": false}, -{"_id": {"$oid": "6541b1d434f4ef43cc7d381c"}, "property-id": "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal", "instance-id": {"$numberInt": "1"}, "prototype-label": {"source-value": "A_oF16_69_gh"}, "stoichiometric-species": {"source-value": ["Si"]}, "a": {"source-value": {"$numberDouble": "9.7589"}, "source-unit": "angstrom", "si-unit": "m", "si-value": {"$numberDouble": "9.7589e-10"}}, "binding-potential-energy-per-atom": {"source-value": {"$numberDouble": "-4.196185044943974"}, "source-unit": "eV", "si-unit": "kg m^2 / s^2", "si-value": {"$numberDouble": "-6.723029630949474e-19"}}, "binding-potential-energy-per-formula": {"source-value": {"$numberDouble": "-4.196185044943974"}, "source-unit": "eV", "si-unit": "kg m^2 / s^2", "si-value": {"$numberDouble": "-6.723029630949474e-19"}}, "parameter-names": {"source-value": ["b/a", "c/a", "x1", "y2"]}, "parameter-values": {"source-value": [{"$numberDouble": "0.53762207"}, {"$numberDouble": "0.49984117"}, {"$numberDouble": "0.71279995"}, {"$numberDouble": "0.21651732"}]}, "meta": {"uuid": "TE_099421378389_001-and-SM_578912636995_000-1698804166-tr", "path": "tr/TE_099421378389_001-and-SM_578912636995_000-1698804166-tr", "type": "tr", "_id": "TE_099421378389_001-and-SM_578912636995_000-1698804166-tr", "runner": {"extended-id": "EquilibriumCrystalStructure_A_oF16_69_gh_Si__TE_099421378389_001", "short-id": "TE_099421378389_001", "kimid-prefix": "EquilibriumCrystalStructure_A_oF16_69_gh_Si", "kimid-typecode": "te", "kimid-number": "099421378389", "kimid-version": "001", "kimid-version-as-integer": {"$numberInt": "1"}, "name": "EquilibriumCrystalStructure_A_oF16_69_gh_Si", "type": "te", "kimnum": "099421378389", "version": {"$numberInt": "1"}, "shortcode": "TE_099421378389", "kimcode": "EquilibriumCrystalStructure_A_oF16_69_gh_Si__TE_099421378389_001", "path": "te/EquilibriumCrystalStructure_A_oF16_69_gh_Si__TE_099421378389_001", "approved": true, "_id": "EquilibriumCrystalStructure_A_oF16_69_gh_Si__TE_099421378389_001", "makeable": true, "runner": true, "driver": {"extended-id": "EquilibriumCrystalStructure__TD_457028483760_001", "short-id": "TD_457028483760_001", "kimid-prefix": "EquilibriumCrystalStructure", "kimid-typecode": "td", "kimid-number": "457028483760", "kimid-version": "001", "kimid-version-as-integer": {"$numberInt": "1"}, "name": "EquilibriumCrystalStructure", "type": "td", "kimnum": "457028483760", "version": {"$numberInt": "1"}, "shortcode": "TD_457028483760", "kimcode": "EquilibriumCrystalStructure__TD_457028483760_001", "path": "td/EquilibriumCrystalStructure__TD_457028483760_001", "approved": true, "_id": "EquilibriumCrystalStructure__TD_457028483760_001", "makeable": true, "driver": true, "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.", "developer": ["4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8"], "doi": "10.25950/e8a7ed84", "domain": "openkim.org", "executables": ["runner", "scripts/get_species_combos.py", "scripts/get_taken_rd_kimnums.py", "test_template/runner"], "funding": [{"award-number": "NSF DMR-1834251", "award-title": "Collaborative Research: Reliable Materials Simulation based on the Knowledgebase of Interatomic Models (KIM)", "funder-identifier": "https://doi.org/10.13039/100000001", "funder-identifier-type": "Crossref Funder ID", "funder-name": "National Science Foundation", "scheme-uri": "http://doi.org/"}], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "properties": ["tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal", "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt"], "publication-year": "2023", "simulator-name": "ase", "source-citations": [{"abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Curtarolo, Stefano and Setyawan, Wahyu and Wang, Shidong and Xue, Junkai and Yang, Kesong and Taylor, Richard H. and Nelson, Lance J. and Hart, Gus L.W. and Sanvito, Stefano and Buongiorno-Nardelli, Marco and Mingo, Natalio and Levy, Ohad", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TD_457028483760_001a", "recordtype": "article", "title": "{AFLOWLIB.ORG}: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}, {"abstract": "To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it \u2014 all while considering the diversity of users\u2019 experience levels and usage needs. The recently formulated FAIR\u00a0principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow.org, a web ecosystem developed to provide FAIR-compliant access to the AFLOW\u00a0databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow.org\u00a0goes beyond data-access by providing applications to important features of the AFLOW\u00a0software\u00a0[1], assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW\u00a0tutorials and materials science education to a global and diverse audiences will also be presented.", "author": "Esters, Marco and Oses, Corey and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Hicks, David and Mehl, Michael J. and Rose, Frisco and Smolyanyuk, Andriy and Calzolari, Arrigo and Campilongo, Xiomara and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111808", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "Autonomous materials science, Materials genome initiative, aflow, Computational ecosystems, Online tools, Database, Ab initio", "pages": "111808", "recordkey": "TD_457028483760_001b", "recordtype": "article", "title": "aflow.org: A web ecosystem of databases, software and tools", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622005195", "volume": "216", "year": "2023"}, {"abstract": "The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets \u2014 facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems.", "author": "Oses, Corey and Esters, Marco and Hicks, David and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Mehl, Michael J. and Smolyanyuk, Andriy and Campilongo, Xiomara and {van de Walle}, Axel and Schroers, Jan and Kusne, A. Gilad and Takeuchi, Ichiro and Zurek, Eva and Nardelli, Marco Buongiorno and Fornari, Marco and Lederer, Yoav and Levy, Ohad and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111889", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "AFLOW, Autonomous computation, Machine learning, Workflows", "pages": "111889", "recordkey": "TD_457028483760_001c", "recordtype": "article", "title": "aflow++: A {C}++ framework for autonomous materials design", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622006000", "volume": "217", "year": "2023"}], "title": "Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001", "created_on": "2023-11-01 01:53:42.625615"}, "dependencies": [], "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oF16_69_gh at zero temperature and applied stress by performing symmetry-constrained relaxation. The parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are: a, b/a, c/a, x1, y2. The initial guess for these parameters is:\n9.2787, 0.57961783, 0.52892108, 0.27623302, 0.77184474, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORCC/Si1_ICSD_89414/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:00c9c712a70d3454\n", "developer": ["4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8", "4d62befd-21c4-42b8-a472-86132e6591f3", "c4d2afd1-647e-4347-ae94-5e4772c16883"], "disclaimer": "Computer generated", "domain": "openkim.org", "executables": ["runner"], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "matching-models": ["standard-models"], "publication-year": "2023", "source-citations": [{"abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Stefano Curtarolo and Wahyu Setyawan and Shidong Wang and Junkai Xue and Kesong Yang and Richard H. Taylor and Lance J. Nelson and Gus L.W. Hart and Stefano Sanvito and Marco Buongiorno-Nardelli and Natalio Mingo and Ohad Levy", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TE_099421378389_001a", "recordtype": "article", "title": "AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}], "species": ["Si"], "test-driver": "EquilibriumCrystalStructure__TD_457028483760_001", "title": "Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oF16_69_gh v001", "created_on": "2023-11-01 01:54:12.056237"}, "subject": {"extended-id": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000", "short-id": "SM_578912636995_000", "kimid-prefix": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC", "kimid-typecode": "sm", "kimid-number": "578912636995", "kimid-version": "000", "kimid-version-as-integer": {"$numberInt": "0"}, "name": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC", "type": "sm", "kimnum": "578912636995", "version": {"$numberInt": "0"}, "shortcode": "SM_578912636995", "kimcode": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000", "path": "sm/Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000", "approved": true, "_id": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000", "makeable": true, "subject": true, "driver": false, "content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/C.html#C-Si)", "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "description": "We have calculated the displacement threshold energies (Ed) for C and Si primary knock-on atoms (PKA) in \u03b2-SiC using molecular dynamic simulations. The interactions between atoms were modeled using a modified form of the Tersoff potential in combination with a realistic repulsive potential obtained from density-functional theory calculations. The simulation cell was cubic, contained 8000 atoms and had periodic boundaries. The temperature of the simulation was about 150 K. Our results indicate strong anisotropy in the Ed values for both Si and C PKA. The displacement threshold for Si varies from about 36 eV along [001] to 113 eV along [111], while Ed for C varies from 28 eV along [111] to 71 eV along [111]. These results are in good agreement with experimental observations.", "developer": ["efdb2189-a0b2-40f4-b2e1-bca4423f583f", "d5c826b2-1048-431c-bab6-0347f1c80c45", "533747fa-ca92-4ba4-8ad4-92c6c638b23c"], "doi": "10.25950/ab249ae7", "domain": "openkim.org", "kim-api-version": "2.1", "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "potential-type": "tersoff", "publication-year": "2019", "simulator-name": "LAMMPS", "simulator-potential": "tersoff/zbl", "source-citations": [{"author": "Devanathan, R. and de la Rubia, T. Diaz and Weber, W.J.", "doi": "10.1016/S0022-3115(97)00304-8", "issn": "0022-3115", "journal": "Journal of Nuclear Materials", "number": "1", "pages": "47--52", "recordkey": "SM_578912636995_000a", "recordprimary": "recordprimary", "recordtype": "article", "title": "Displacement threshold energies in \u03b2-SiC", "url": "http://www.sciencedirect.com/science/article/pii/S0022311597003048", "volume": "253", "year": "1998"}], "species": ["Si", "C"], "title": "LAMMPS Tersoff-ZBL potential for Si-C developed by Devanathan, Diaz de la Rubia, and Weber (1998) v000", "created_on": "2023-11-01 01:54:50.688552"}, "test": "EquilibriumCrystalStructure_A_oF16_69_gh_Si__TE_099421378389_001", "simulator-model": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000", "domain": "openkim.org", "test-result-id": "TE_099421378389_001-and-SM_578912636995_000-1698804166-tr", "created_on": "2023-11-01 02:03:00.674616"}, "created_on": "2023-11-01 02:03:00.674616", "inserted_on": "2023-11-01 02:03:00.738189", "latest": true}, -{"_id": {"$oid": "6541b1d434f4ef43cc7d381d"}, "property-id": "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt", "instance-id": {"$numberInt": "2"}, "prototype-label": {"source-value": "A_oF16_69_gh"}, "stoichiometric-species": {"source-value": ["Si"]}, "a": {"source-value": {"$numberDouble": "9.7589"}, "source-unit": "angstrom", "si-unit": "m", "si-value": {"$numberDouble": "9.7589e-10"}}, "cell-cauchy-stress": {"source-value": [{"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}], "source-unit": "eV/angstrom^3", "si-unit": "kg / m s^2", "si-value": [{"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}]}, "temperature": {"source-value": {"$numberDouble": "0.0"}, "source-unit": "K", "si-unit": "K", "si-value": {"$numberDouble": "0.0"}}, "parameter-names": {"source-value": ["b/a", "c/a", "x1", "y2"]}, "parameter-values": {"source-value": [{"$numberDouble": "0.53762207"}, {"$numberDouble": "0.49984117"}, {"$numberDouble": "0.71279995"}, {"$numberDouble": "0.21651732"}]}, "meta": {"uuid": "TE_099421378389_001-and-SM_578912636995_000-1698804166-tr", "path": "tr/TE_099421378389_001-and-SM_578912636995_000-1698804166-tr", "type": "tr", "_id": "TE_099421378389_001-and-SM_578912636995_000-1698804166-tr", "runner": {"extended-id": "EquilibriumCrystalStructure_A_oF16_69_gh_Si__TE_099421378389_001", "short-id": "TE_099421378389_001", "kimid-prefix": "EquilibriumCrystalStructure_A_oF16_69_gh_Si", "kimid-typecode": "te", "kimid-number": "099421378389", "kimid-version": "001", "kimid-version-as-integer": {"$numberInt": "1"}, "name": "EquilibriumCrystalStructure_A_oF16_69_gh_Si", "type": "te", "kimnum": "099421378389", "version": {"$numberInt": "1"}, "shortcode": "TE_099421378389", "kimcode": "EquilibriumCrystalStructure_A_oF16_69_gh_Si__TE_099421378389_001", "path": "te/EquilibriumCrystalStructure_A_oF16_69_gh_Si__TE_099421378389_001", "approved": true, "_id": "EquilibriumCrystalStructure_A_oF16_69_gh_Si__TE_099421378389_001", "makeable": true, "runner": true, "driver": {"extended-id": "EquilibriumCrystalStructure__TD_457028483760_001", "short-id": "TD_457028483760_001", "kimid-prefix": "EquilibriumCrystalStructure", "kimid-typecode": "td", "kimid-number": "457028483760", "kimid-version": "001", "kimid-version-as-integer": {"$numberInt": "1"}, "name": "EquilibriumCrystalStructure", "type": "td", "kimnum": "457028483760", "version": {"$numberInt": "1"}, "shortcode": "TD_457028483760", "kimcode": "EquilibriumCrystalStructure__TD_457028483760_001", "path": "td/EquilibriumCrystalStructure__TD_457028483760_001", "approved": true, "_id": "EquilibriumCrystalStructure__TD_457028483760_001", "makeable": true, "driver": true, "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.", "developer": ["4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8"], "doi": "10.25950/e8a7ed84", "domain": "openkim.org", "executables": ["runner", "scripts/get_species_combos.py", "scripts/get_taken_rd_kimnums.py", "test_template/runner"], "funding": [{"award-number": "NSF DMR-1834251", "award-title": "Collaborative Research: Reliable Materials Simulation based on the Knowledgebase of Interatomic Models (KIM)", "funder-identifier": "https://doi.org/10.13039/100000001", "funder-identifier-type": "Crossref Funder ID", "funder-name": "National Science Foundation", "scheme-uri": "http://doi.org/"}], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "properties": ["tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal", "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt"], "publication-year": "2023", "simulator-name": "ase", "source-citations": [{"abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Curtarolo, Stefano and Setyawan, Wahyu and Wang, Shidong and Xue, Junkai and Yang, Kesong and Taylor, Richard H. and Nelson, Lance J. and Hart, Gus L.W. and Sanvito, Stefano and Buongiorno-Nardelli, Marco and Mingo, Natalio and Levy, Ohad", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TD_457028483760_001a", "recordtype": "article", "title": "{AFLOWLIB.ORG}: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}, {"abstract": "To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it \u2014 all while considering the diversity of users\u2019 experience levels and usage needs. The recently formulated FAIR\u00a0principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow.org, a web ecosystem developed to provide FAIR-compliant access to the AFLOW\u00a0databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow.org\u00a0goes beyond data-access by providing applications to important features of the AFLOW\u00a0software\u00a0[1], assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW\u00a0tutorials and materials science education to a global and diverse audiences will also be presented.", "author": "Esters, Marco and Oses, Corey and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Hicks, David and Mehl, Michael J. and Rose, Frisco and Smolyanyuk, Andriy and Calzolari, Arrigo and Campilongo, Xiomara and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111808", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "Autonomous materials science, Materials genome initiative, aflow, Computational ecosystems, Online tools, Database, Ab initio", "pages": "111808", "recordkey": "TD_457028483760_001b", "recordtype": "article", "title": "aflow.org: A web ecosystem of databases, software and tools", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622005195", "volume": "216", "year": "2023"}, {"abstract": "The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets \u2014 facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems.", "author": "Oses, Corey and Esters, Marco and Hicks, David and Divilov, Simon and Eckert, Hagen and Friedrich, Rico and Mehl, Michael J. and Smolyanyuk, Andriy and Campilongo, Xiomara and {van de Walle}, Axel and Schroers, Jan and Kusne, A. Gilad and Takeuchi, Ichiro and Zurek, Eva and Nardelli, Marco Buongiorno and Fornari, Marco and Lederer, Yoav and Levy, Ohad and Toher, Cormac and Curtarolo, Stefano", "doi": "https://doi.org/10.1016/j.commatsci.2022.111889", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "AFLOW, Autonomous computation, Machine learning, Workflows", "pages": "111889", "recordkey": "TD_457028483760_001c", "recordtype": "article", "title": "aflow++: A {C}++ framework for autonomous materials design", "url": "https://www.sciencedirect.com/science/article/pii/S0927025622006000", "volume": "217", "year": "2023"}], "title": "Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001", "created_on": "2023-11-01 01:53:42.625615"}, "dependencies": [], "contributor-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "description": "Computes the equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oF16_69_gh at zero temperature and applied stress by performing symmetry-constrained relaxation. The parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are: a, b/a, c/a, x1, y2. The initial guess for these parameters is:\n9.2787, 0.57961783, 0.52892108, 0.27623302, 0.77184474, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/ORCC/Si1_ICSD_89414/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:00c9c712a70d3454\n", "developer": ["4ad03136-ed7f-4316-b586-1e94ccceb311", "360c0aed-48ce-45f6-ba13-337f12a531e8", "4d62befd-21c4-42b8-a472-86132e6591f3", "c4d2afd1-647e-4347-ae94-5e4772c16883"], "disclaimer": "Computer generated", "domain": "openkim.org", "executables": ["runner"], "kim-api-version": "2.3", "maintainer-id": "4ad03136-ed7f-4316-b586-1e94ccceb311", "matching-models": ["standard-models"], "publication-year": "2023", "source-citations": [{"abstract": "Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both computational and empirical approaches open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various characteristics. The practical realization of these opportunities depends on a systematic compilation and classification of the generated data in addition to an accessible interface for the materials science community. In this paper we present an extensive repository, aflowlib.org, comprising phase-diagrams, electronic structure and magnetic properties, generated by the high-throughput framework AFLOW. This continuously updated compilation currently contains over 150,000 thermodynamic entries for alloys, covering the entire composition range of more than 650 binary systems, 13,000 electronic structure analyses of inorganic compounds, and 50,000 entries for novel potential magnetic and spintronics systems. The repository is available for the scientific community on the website of the materials research consortium, aflowlib.org.", "author": "Stefano Curtarolo and Wahyu Setyawan and Shidong Wang and Junkai Xue and Kesong Yang and Richard H. Taylor and Lance J. Nelson and Gus L.W. Hart and Stefano Sanvito and Marco Buongiorno-Nardelli and Natalio Mingo and Ohad Levy", "doi": "https://doi.org/10.1016/j.commatsci.2012.02.002", "issn": "0927-0256", "journal": "Computational Materials Science", "keywords": "High-throughput, Combinatorial materials science, Ab initio, AFLOW, Materials genome initiative", "pages": "227-235", "recordkey": "TE_099421378389_001a", "recordtype": "article", "title": "AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations", "url": "https://www.sciencedirect.com/science/article/pii/S0927025612000687", "volume": "58", "year": "2012"}], "species": ["Si"], "test-driver": "EquilibriumCrystalStructure__TD_457028483760_001", "title": "Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oF16_69_gh v001", "created_on": "2023-11-01 01:54:12.056237"}, "subject": {"extended-id": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000", "short-id": "SM_578912636995_000", "kimid-prefix": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC", "kimid-typecode": "sm", "kimid-number": "578912636995", "kimid-version": "000", "kimid-version-as-integer": {"$numberInt": "0"}, "name": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC", "type": "sm", "kimnum": "578912636995", "version": {"$numberInt": "0"}, "shortcode": "SM_578912636995", "kimcode": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000", "path": "sm/Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000", "approved": true, "_id": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000", "makeable": true, "subject": true, "driver": false, "content-origin": "NIST IPRP (https://www.ctcms.nist.gov/potentials/C.html#C-Si)", "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "description": "We have calculated the displacement threshold energies (Ed) for C and Si primary knock-on atoms (PKA) in \u03b2-SiC using molecular dynamic simulations. The interactions between atoms were modeled using a modified form of the Tersoff potential in combination with a realistic repulsive potential obtained from density-functional theory calculations. The simulation cell was cubic, contained 8000 atoms and had periodic boundaries. The temperature of the simulation was about 150 K. Our results indicate strong anisotropy in the Ed values for both Si and C PKA. The displacement threshold for Si varies from about 36 eV along [001] to 113 eV along [111], while Ed for C varies from 28 eV along [111] to 71 eV along [111]. These results are in good agreement with experimental observations.", "developer": ["efdb2189-a0b2-40f4-b2e1-bca4423f583f", "d5c826b2-1048-431c-bab6-0347f1c80c45", "533747fa-ca92-4ba4-8ad4-92c6c638b23c"], "doi": "10.25950/ab249ae7", "domain": "openkim.org", "kim-api-version": "2.1", "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "potential-type": "tersoff", "publication-year": "2019", "simulator-name": "LAMMPS", "simulator-potential": "tersoff/zbl", "source-citations": [{"author": "Devanathan, R. and de la Rubia, T. Diaz and Weber, W.J.", "doi": "10.1016/S0022-3115(97)00304-8", "issn": "0022-3115", "journal": "Journal of Nuclear Materials", "number": "1", "pages": "47--52", "recordkey": "SM_578912636995_000a", "recordprimary": "recordprimary", "recordtype": "article", "title": "Displacement threshold energies in \u03b2-SiC", "url": "http://www.sciencedirect.com/science/article/pii/S0022311597003048", "volume": "253", "year": "1998"}], "species": ["Si", "C"], "title": "LAMMPS Tersoff-ZBL potential for Si-C developed by Devanathan, Diaz de la Rubia, and Weber (1998) v000", "created_on": "2023-11-01 01:54:50.688552"}, "test": "EquilibriumCrystalStructure_A_oF16_69_gh_Si__TE_099421378389_001", "simulator-model": "Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000", "domain": "openkim.org", "test-result-id": "TE_099421378389_001-and-SM_578912636995_000-1698804166-tr", "created_on": "2023-11-01 02:03:00.674616"}, "created_on": "2023-11-01 02:03:00.674616", "inserted_on": "2023-11-01 02:03:00.826800", "latest": false} -] \ No newline at end of file diff --git a/test/test_scripts_and_data/pm_fast_tests.json b/test/test_scripts_and_data/pm_fast_tests.json deleted file mode 100644 index 5a97571..0000000 --- a/test/test_scripts_and_data/pm_fast_tests.json +++ /dev/null @@ -1,11 +0,0 @@ -[ -{"_id": {"$oid": "65695c696c8e31efe2fe3f04"}, "property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt", "instance-id": {"$numberInt": "1"}, "short-name": {"source-value": ["diamond"]}, "species": {"source-value": ["C", "C", "C", "C", "C", "C", "C", "C"]}, "a": {"source-value": {"$numberDouble": "3.56700000166893"}, "source-unit": "angstrom", "si-unit": "m", "si-value": {"$numberDouble": "3.56700000166893e-10"}}, "basis-atom-coordinates": {"source-value": [[{"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}], [{"$numberDouble": "0.25"}, {"$numberDouble": "0.25"}, {"$numberDouble": "0.25"}], [{"$numberDouble": 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{"$numberDouble": "0.0"}]}, "meta": {"uuid": "TE_072855742236_007-and-MO_430846853065_002-1701403752-tr", "path": "tr/TE_072855742236_007-and-MO_430846853065_002-1701403752-tr", "type": "tr", "_id": "TE_072855742236_007-and-MO_430846853065_002-1701403752-tr", "runner": {"extended-id": "LatticeConstantCubicEnergy_diamond_C__TE_072855742236_007", "short-id": "TE_072855742236_007", "kimid-prefix": "LatticeConstantCubicEnergy_diamond_C", "kimid-typecode": "te", "kimid-number": "072855742236", "kimid-version": "007", "kimid-version-as-integer": {"$numberInt": "7"}, "name": "LatticeConstantCubicEnergy_diamond_C", "type": "te", "kimnum": "072855742236", "version": {"$numberInt": "7"}, "shortcode": "TE_072855742236", "kimcode": "LatticeConstantCubicEnergy_diamond_C__TE_072855742236_007", "path": "te/LatticeConstantCubicEnergy_diamond_C__TE_072855742236_007", "approved": true, "_id": "LatticeConstantCubicEnergy_diamond_C__TE_072855742236_007", "makeable": true, "runner": true, "driver": 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"test-driver": "LatticeConstantCubicEnergy__TD_475411767977_007", "title": "Equilibrium zero-temperature lattice constant for diamond C v007", "created_on": "2023-12-01 04:08:34.927076"}, "subject": {"extended-id": "MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002", "short-id": "MO_430846853065_002", "kimid-prefix": "MEAM_LAMMPS_Wagner_2007_SiC", "kimid-typecode": "mo", "kimid-number": "430846853065", "kimid-version": "002", "kimid-version-as-integer": {"$numberInt": "2"}, "name": "MEAM_LAMMPS_Wagner_2007_SiC", "type": "mo", "kimnum": "430846853065", "version": {"$numberInt": "2"}, "shortcode": "MO_430846853065", "kimcode": "MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002", "path": "mo/MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002", "approved": true, "_id": "MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002", "makeable": true, "subject": true, "driver": {"extended-id": "MEAM_LAMMPS__MD_249792265679_002", "short-id": "MD_249792265679_002", "kimid-prefix": "MEAM_LAMMPS", "kimid-typecode": "md", "kimid-number": "249792265679", "kimid-version": "002", "kimid-version-as-integer": {"$numberInt": "2"}, "name": "MEAM_LAMMPS", "type": "md", "kimnum": "249792265679", "version": {"$numberInt": "2"}, "shortcode": "MD_249792265679", "kimcode": "MEAM_LAMMPS__MD_249792265679_002", "path": "md/MEAM_LAMMPS__MD_249792265679_002", "approved": true, "_id": "MEAM_LAMMPS__MD_249792265679_002", "makeable": true, "driver": true, "content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org", "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", "description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. 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Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)", "developer": ["553f9aa4-98a2-477b-852f-a65cd9e1ace3", "05936d64-2312-402a-9873-5b6799e9f6db", "6ee0e203-4072-42b5-97a0-cf937edf5de8", "d5c826b2-1048-431c-bab6-0347f1c80c45", "98b95738-bd12-4464-9ed8-862e8be644e9", "f15f5ddf-8896-4f23-a4de-d96898caab64", "c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e", "57339548-c8c4-4b8b-a24b-6cecf2787096", "8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2", "d08eaec4-2289-4e6a-9fc7-c28d98c4156f", "cce68d90-29c8-48fa-a6fd-f806fa6d0f76", "a00983fc-9660-4769-82b0-5b90133a74be"], "doi": "10.25950/ee5eba52", "domain": "openkim.org", "executables": [], "implementer": ["f9afb302-b4eb-4b55-a4e3-676ba64bfb77", "a8c5e51f-f163-4842-b527-9ac69c3d33e2", "0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4", "27a42ac6-f00e-42a8-a1d3-54851ab2d08d", "d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b", "44969c60-361d-4f11-87b8-6a5e35597d34", "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", "e632a391-ea42-4bf6-8737-e71c296a067a"], "kim-api-version": "2.2", "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", "publication-year": "2023", "simulator-potential-compatibility": [{"compatibility": "full", "simulator-name": "LAMMPS", "simulator-potential": "meam"}, {"compatibility": "full", "simulator-name": "LAMMPS", "simulator-potential": "meam/spline"}, {"compatibility": "full", "simulator-name": "LAMMPS", "simulator-potential": "meam/sw/spline"}], "source-citations": [{"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.", "doi": "10.1103/PhysRevB.40.6085", "journal": "Phys. 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The positions are then relaxed using conjugate gradient minimization and the final positions and forces are recorded. These results are primarily of interest for training machine-learning algorithms.", "developer": ["4d62befd-21c4-42b8-a472-86132e6591f3"], "disclaimer": "See 'runner' for xyz format requirements.", "doi": "10.25950/b47dd4c4", "domain": "openkim.org", "executables": ["runner", "test_template/template_"], "kim-api-version": "2.0", "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "properties": ["tag:staff@noreply.openkim.org,2014-04-15:property/configuration-cluster-relaxed"], "publication-year": "2019", "simulator-name": "LAMMPS", "title": "Conjugate gradient relaxation of atomic cluster v003", "created_on": "2023-12-01 04:08:59.139013"}, "dependencies": [], "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "description": "Computes the potential energy and forces of a random cluster of Si atoms and performs a conjugate gradient relaxation of the positions. The positions of the atoms in this Test were obtained by first randomly initializing a set of Si atoms in a cubic box of side length 3 Angstroms (fixed, reflective boundary conditions). Dynamics were then performed in LAMMPS (http://lammps.sandia.gov) under a Tersoff (T2) potential by heating the system to ~4100K under a Langevin thermostat for 86 timesteps (each timestep = 0.001ps). Finally, the atomic positions were extracted and are used as the initial positions for the relaxation.", "disclaimer": "See test driver source (ClusterEnergyAndForces__TD_000043093022_003) for required formatting of xyz file. This kimspec file was generated automatically using the openkim-pipeline `testgenie` utility along with the template files in the test driver directory.", "domain": "openkim.org", "executables": ["runner"], "kim-api-version": "2.0", "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "matching-models": ["standard-models"], "publication-year": "2019", "species": ["Si"], "test-driver": "ClusterEnergyAndForces__TD_000043093022_003", "title": "Conjugate gradient relaxation of random finite cluster of Si atoms v003", "created_on": "2023-12-01 04:09:00.989011"}, "subject": {"extended-id": "MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002", "short-id": "MO_430846853065_002", "kimid-prefix": "MEAM_LAMMPS_Wagner_2007_SiC", "kimid-typecode": "mo", "kimid-number": "430846853065", "kimid-version": "002", "kimid-version-as-integer": {"$numberInt": "2"}, "name": "MEAM_LAMMPS_Wagner_2007_SiC", "type": "mo", "kimnum": "430846853065", "version": {"$numberInt": "2"}, "shortcode": "MO_430846853065", "kimcode": "MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002", "path": "mo/MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002", "approved": true, "_id": "MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002", "makeable": true, "subject": true, "driver": {"extended-id": "MEAM_LAMMPS__MD_249792265679_002", "short-id": "MD_249792265679_002", "kimid-prefix": "MEAM_LAMMPS", "kimid-typecode": "md", "kimid-number": "249792265679", "kimid-version": "002", "kimid-version-as-integer": {"$numberInt": "2"}, "name": "MEAM_LAMMPS", "type": "md", "kimnum": "249792265679", "version": {"$numberInt": "2"}, "shortcode": "MD_249792265679", "kimcode": "MEAM_LAMMPS__MD_249792265679_002", "path": "md/MEAM_LAMMPS__MD_249792265679_002", "approved": true, "_id": "MEAM_LAMMPS__MD_249792265679_002", "makeable": true, "driver": true, "content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org", "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", "description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)", "developer": ["553f9aa4-98a2-477b-852f-a65cd9e1ace3", "05936d64-2312-402a-9873-5b6799e9f6db", "6ee0e203-4072-42b5-97a0-cf937edf5de8", "d5c826b2-1048-431c-bab6-0347f1c80c45", "98b95738-bd12-4464-9ed8-862e8be644e9", "f15f5ddf-8896-4f23-a4de-d96898caab64", "c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e", "57339548-c8c4-4b8b-a24b-6cecf2787096", "8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2", "d08eaec4-2289-4e6a-9fc7-c28d98c4156f", "cce68d90-29c8-48fa-a6fd-f806fa6d0f76", "a00983fc-9660-4769-82b0-5b90133a74be"], "doi": "10.25950/ee5eba52", "domain": "openkim.org", "executables": [], "implementer": ["f9afb302-b4eb-4b55-a4e3-676ba64bfb77", "a8c5e51f-f163-4842-b527-9ac69c3d33e2", "0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4", "27a42ac6-f00e-42a8-a1d3-54851ab2d08d", "d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b", "44969c60-361d-4f11-87b8-6a5e35597d34", "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", "e632a391-ea42-4bf6-8737-e71c296a067a"], "kim-api-version": "2.2", "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", "publication-year": "2023", "simulator-potential-compatibility": [{"compatibility": "full", "simulator-name": "LAMMPS", "simulator-potential": "meam"}, {"compatibility": "full", "simulator-name": "LAMMPS", "simulator-potential": "meam/spline"}, {"compatibility": "full", "simulator-name": "LAMMPS", "simulator-potential": "meam/sw/spline"}], "source-citations": [{"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.", "doi": "10.1103/PhysRevB.40.6085", "journal": "Phys. 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"tr/TE_006970922000_003-and-MO_430846853065_002-1701403763-tr", "type": "tr", "_id": "TE_006970922000_003-and-MO_430846853065_002-1701403763-tr", "runner": {"extended-id": "TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_006970922000_003", "short-id": "TE_006970922000_003", "kimid-prefix": "TriclinicPBCEnergyAndForces_bcc2atom_Si", "kimid-typecode": "te", "kimid-number": "006970922000", "kimid-version": "003", "kimid-version-as-integer": {"$numberInt": "3"}, "name": "TriclinicPBCEnergyAndForces_bcc2atom_Si", "type": "te", "kimnum": "006970922000", "version": {"$numberInt": "3"}, "shortcode": "TE_006970922000", "kimcode": "TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_006970922000_003", "path": "te/TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_006970922000_003", "approved": true, "_id": "TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_006970922000_003", "makeable": true, "runner": true, "driver": {"extended-id": "TriclinicPBCEnergyAndForces__TD_892847239811_003", "short-id": "TD_892847239811_003", "kimid-prefix": "TriclinicPBCEnergyAndForces", "kimid-typecode": "td", "kimid-number": "892847239811", "kimid-version": "003", "kimid-version-as-integer": {"$numberInt": "3"}, "name": "TriclinicPBCEnergyAndForces", "type": "td", "kimnum": "892847239811", "version": {"$numberInt": "3"}, "shortcode": "TD_892847239811", "kimcode": "TriclinicPBCEnergyAndForces__TD_892847239811_003", "path": "td/TriclinicPBCEnergyAndForces__TD_892847239811_003", "approved": true, "_id": "TriclinicPBCEnergyAndForces__TD_892847239811_003", "makeable": true, "driver": true, "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "description": "Given an extended xyz file corresponding to a non-orthogonal periodic box of atoms, use LAMMPS to compute the total potential energy and atomic forces.", "developer": ["4d62befd-21c4-42b8-a472-86132e6591f3"], "disclaimer": "See Test Driver source for formatting instructions for extended xyz file.", "doi": "10.25950/c3dca28e", "domain": "openkim.org", "executables": ["runner", "test_template/template_"], "kim-api-version": "2.0", "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "properties": ["tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-fixed-particles-fixed"], "publication-year": "2019", "simulator-name": "LAMMPS", "title": "Potential energy and atomic forces of periodic, non-orthogonal cell of atoms v003", "created_on": "2023-12-01 04:09:10.258994"}, "dependencies": [], "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "description": "This test computes the potential energy and forces of a periodic triclinic box of silicon atoms. The box dimensions and atomic positions were obtained by perturbing a conventional bcc unit cell at a lattice constant of 3.088 Angstroms (equilibrium LDA-DFT value quoted in H. Balamane, T. Halicioglu, and W. Tiller, Phys. Rev. B 46, 2250 (1992).). Each atomic position was perturbed in a random direction with a magnitude of displacement no greater than 0.5 Angstroms. Each of the three supercell vectors was also perturbed randomly with a magnitude of displacement no greater than 0.5 Angstroms.", "disclaimer": "See the test driver source (TriclinicPBCEnergyAndForces__TD_892847239811_003) for required formatting of extended xyz file. This kimspec file was generated automatically using the openkim-pipeline `testgenie` utility along with the template files in the test driver directory.", "domain": "openkim.org", "executables": ["runner"], "kim-api-version": "2.0", "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "matching-models": ["standard-models"], "publication-year": "2019", "species": ["Si"], "test-driver": "TriclinicPBCEnergyAndForces__TD_892847239811_003", "title": "Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003", "created_on": "2023-12-01 04:09:12.158992"}, "subject": {"extended-id": "MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002", "short-id": "MO_430846853065_002", "kimid-prefix": "MEAM_LAMMPS_Wagner_2007_SiC", "kimid-typecode": "mo", "kimid-number": "430846853065", "kimid-version": "002", "kimid-version-as-integer": {"$numberInt": "2"}, "name": "MEAM_LAMMPS_Wagner_2007_SiC", "type": "mo", "kimnum": "430846853065", "version": {"$numberInt": "2"}, "shortcode": "MO_430846853065", "kimcode": "MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002", "path": "mo/MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002", "approved": true, "_id": "MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002", "makeable": true, "subject": true, "driver": {"extended-id": "MEAM_LAMMPS__MD_249792265679_002", "short-id": "MD_249792265679_002", "kimid-prefix": "MEAM_LAMMPS", "kimid-typecode": "md", "kimid-number": "249792265679", "kimid-version": "002", "kimid-version-as-integer": {"$numberInt": "2"}, "name": "MEAM_LAMMPS", "type": "md", "kimnum": "249792265679", "version": {"$numberInt": "2"}, "shortcode": "MD_249792265679", "kimcode": "MEAM_LAMMPS__MD_249792265679_002", "path": "md/MEAM_LAMMPS__MD_249792265679_002", "approved": true, "_id": "MEAM_LAMMPS__MD_249792265679_002", "makeable": true, "driver": true, "content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org", "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", "description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)", "developer": ["553f9aa4-98a2-477b-852f-a65cd9e1ace3", "05936d64-2312-402a-9873-5b6799e9f6db", "6ee0e203-4072-42b5-97a0-cf937edf5de8", "d5c826b2-1048-431c-bab6-0347f1c80c45", "98b95738-bd12-4464-9ed8-862e8be644e9", "f15f5ddf-8896-4f23-a4de-d96898caab64", "c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e", "57339548-c8c4-4b8b-a24b-6cecf2787096", "8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2", "d08eaec4-2289-4e6a-9fc7-c28d98c4156f", "cce68d90-29c8-48fa-a6fd-f806fa6d0f76", "a00983fc-9660-4769-82b0-5b90133a74be"], "doi": "10.25950/ee5eba52", "domain": "openkim.org", "executables": [], "implementer": ["f9afb302-b4eb-4b55-a4e3-676ba64bfb77", "a8c5e51f-f163-4842-b527-9ac69c3d33e2", "0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4", "27a42ac6-f00e-42a8-a1d3-54851ab2d08d", "d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b", "44969c60-361d-4f11-87b8-6a5e35597d34", "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", "e632a391-ea42-4bf6-8737-e71c296a067a"], "kim-api-version": "2.2", "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", "publication-year": "2023", "simulator-potential-compatibility": [{"compatibility": "full", "simulator-name": "LAMMPS", "simulator-potential": "meam"}, {"compatibility": "full", "simulator-name": "LAMMPS", "simulator-potential": "meam/spline"}, {"compatibility": "full", "simulator-name": "LAMMPS", "simulator-potential": "meam/sw/spline"}], "source-citations": [{"author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.", "doi": "10.1103/PhysRevB.40.6085", "journal": "Phys. Rev. B", "pages": "6085--6100", "recordkey": "MD_249792265679_002a", "recordtype": "article", "title": "Semiempirical modified embedded-atom potentials for silicon and germanium", "volume": "40", "year": "1989"}, {"author": "Baskes, M.I.", "doi": "10.1103/PhysRevB.46.2727", "journal": "Phys. Rev. B", "pages": "2727--2742", "recordkey": "MD_249792265679_002b", "recordprimary": "recordprimary", "recordtype": "article", "title": "Modified embedded-atom potentials for cubic materials and impurities", "volume": "46", "year": "1992"}, {"author": "Lee, B.J. and Baskes, M.I.", "doi": "10.1103/PhysRevB.62.8564", "journal": "Phys. Rev. B", "pages": "8564--8567", "recordkey": "MD_249792265679_002c", "recordtype": "article", "title": "Second nearest-neighbor modified embedded-atom-method potential", "volume": "62", "year": "2000"}, {"author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.", "doi": "10.1088/0965-0393/8/6/305", "journal": "Model. Simul. Mat. Sci. Eng", "pages": "825--841", "recordkey": "MD_249792265679_002d", "recordtype": "article", "title": "Highly optimized empirical potential model of silicon", "volume": "8", "year": "2000"}], "title": "The modified embedded atom method (MEAM) potential v002", "created_on": "2023-12-01 01:48:51.491318"}, "content-origin": "LAMMPS package 22-Sep-2017", "content-other-locations": "https://openkim.org/id/Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000", "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", "description": "Unpublished MEAM potential for Si-C contributed to LAMMPS by Greg Wagner (Sandia) 2007-06-11.", "developer": ["741dc3be-59fb-4e5b-8653-c63be9d4ee5d"], "doi": "10.25950/e894472a", "domain": "openkim.org", "executables": [], "kim-api-version": "2.2", "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", "model-driver": "MEAM_LAMMPS__MD_249792265679_002", "potential-type": "meam", "publication-year": "2023", "species": ["Si", "C"], "title": "MEAM potential for Si-C developed by Wagner (2007) v002", "created_on": "2023-12-01 04:08:30.497056"}, "test": "TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_006970922000_003", "model": "MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002", "domain": "openkim.org", "test-result-id": "TE_006970922000_003-and-MO_430846853065_002-1701403763-tr", "created_on": "2023-12-01 04:09:23.930914"}, "created_on": "2023-12-01 04:09:23.930914", "inserted_on": "2023-12-01 04:09:23.988945", "latest": true} -] \ No newline at end of file diff --git a/test/test_scripts_and_data/pm_fast_vcs.grades b/test/test_scripts_and_data/pm_fast_vcs.grades deleted file mode 100644 index ab5a168..0000000 --- a/test/test_scripts_and_data/pm_fast_vcs.grades +++ /dev/null @@ -1,8 +0,0 @@ -P -F -F -P -P -P -P -P diff --git a/test/test_scripts_and_data/set_up_and_run_all.sh b/test/test_scripts_and_data/set_up_and_run_all.sh new file mode 100644 index 0000000..5399dbf --- /dev/null +++ b/test/test_scripts_and_data/set_up_and_run_all.sh @@ -0,0 +1,66 @@ +#!/bin/bash + +pipeline-database set local + +# Need models that support Si and an FCC metal to get max coverage of tests +kimitems install -D MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 +kimitems install Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 + +# This is for testing failure-to-match based on special-purpose logic +kimitems install Sim_LAMMPS_IFF_CHARMM_GUI_HeinzLinMishra_2023_Nanomaterials__SM_232384752957_000 + +# ASE TDs +kimitems install -D LatticeConstantCubicEnergy_fcc_Cu__TE_387272513402_007 +kimitems install -D ElasticConstantsCubic_fcc_Cu__TE_188557531340_006 +kimitems install -D EquilibriumCrystalStructure_A15B4_cI76_220_ae_c_CuSi__TE_684342186166_002 +kimitems install -D LatticeConstantHexagonalEnergy_hcp_Cu__TE_344176839725_005 +kimitems install -D PhononDispersionCurve_fcc_Cu__TE_575177044018_004 +kimitems install -D SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004 + +# LAMMPS TDs +kimitems install -D CohesiveEnergyVsLatticeConstant_fcc_Cu__TE_311348891940_004 +kimitems install -D ClusterEnergyAndForces_3atom_Si__TE_002471259796_003 +kimitems install -D TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_006970922000_003 + +# Should fail to match with anything so far based on special-purpose logic even though species are supported +kimitems install -D EquilibriumCrystalStructure_Unconstrained_TypeLabels_PCFF_INTERFACE_Aluminum__TE_741008777397_000 + +# VCs +kimitems install -D InversionSymmetry__VC_021653764022_002 +kimitems install -D Objectivity__VC_813478999433_002 +kimitems install -D PeriodicitySupport__VC_895061507745_004 +kimitems install -D PermutationSymmetry__VC_903502816694_002 +kimitems install -D SpeciesSupportedAsStated__VC_651200051721_002 +kimitems install -D ThreadSafety__VC_881176209980_005 +kimitems install -D UnitConversion__VC_128739598203_001 + +pipeline-run-matches LatticeConstantCubicEnergy_fcc_Cu__TE_387272513402_007 -v + +kimitems remove -f LatticeConstantCubicEnergy_fcc_Cu__TE_387272513402_007 + +pipeline-run-matches MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 -v +pipeline-run-matches Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 -v + +# Should not match with anything +pipeline-run-matches Sim_LAMMPS_IFF_CHARMM_GUI_HeinzLinMishra_2023_Nanomaterials__SM_232384752957_000 -v + +kimitems install Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_001 + +# Should match with one test +pipeline-run-matches Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_001 -v + +# Not included TDs and VCs, and why: +# DislocationCoreEnergyCubic__TD_452950666597_002 Slow +# ElasticConstantsFirstStrainGradient__TD_361847723785_001 No tests +# ElasticConstantsHexagonal__TD_612503193866_004 Broken +# GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_003 Slow +# LammpsExample2__TD_887699523131_002 No tests +# LammpsExample__TD_567444853524_004 Outdated +# LatticeConstant2DHexagonalEnergy__TD_034540307932_002 Only one test, Carbon-only +# LinearThermalExpansionCoeffCubic__TD_522633393614_002 Slow +# VacancyFormationMigration__TD_554849987965_001 Slow +# VacancyFormationEnergyRelaxationVolume__TD_647413317626_001 Slow +# StackingFaultFccCrystal__TD_228501831190_002 Slow and broken +# ForcesNumerDeriv__VC_710586816390_003 Slow +# MemoryLeak__VC_561022993723_004 Slow, not very informative +# DimerContinuityC1__VC_303890932454_005 Slow diff --git a/test/test_scripts_and_data/set_up_and_run_equilibriumcrystalstructure.sh b/test/test_scripts_and_data/set_up_and_run_equilibriumcrystalstructure.sh deleted file mode 100644 index 65aeef3..0000000 --- a/test/test_scripts_and_data/set_up_and_run_equilibriumcrystalstructure.sh +++ /dev/null @@ -1,22 +0,0 @@ -#!/bin/bash - -kimitems install -D EquilibriumCrystalStructure_AB_hP10_156_2a2bc_2a2bc_CSi__TE_758846131690_001 -kimitems install -D EquilibriumCrystalStructure_AB_hR6_160_3a_3a_SZn__TE_368210937505_001 -kimitems install -D EquilibriumCrystalStructure_A_cI82_217_acgh_Si__TE_858705144968_001 -kimitems install -D EquilibriumCrystalStructure_A_oP24_58_eg2h_S__TE_654572373022_001 -kimitems install -D EquilibriumCrystalStructure_A_oC16_65_pq_C__TE_970978470247_001 -kimitems install -D EquilibriumCrystalStructure_A_tI8_139_h_C__TE_939583133718_001 -kimitems install -D EquilibriumCrystalStructure_A2B_cP12_205_c_a_SZn__TE_887144277034_001 -kimitems install -D EquilibriumCrystalStructure_A2B_tP6_131_i_e_CSi__TE_797499413755_001 -kimitems install -D EquilibriumCrystalStructure_A_oF16_69_gh_Si__TE_099421378389_001 -kimitems install -D EquilibriumCrystalStructure_A_mP32_13_8g_S__TE_685644464884_001 -kimitems install -D EquilibriumCrystalStructure_AB_cF8_216_a_c_SZn__TE_981216532817_001 -kimitems install -D EquilibriumCrystalStructure_A_mC16_12_4i_Si__TE_709261317000_001 -kimitems install -D EquilibriumCrystalStructure_A_aP28_2_14i_S__TE_073817817914_001 -kimitems install -D EquilibriumCrystalStructure_A_oI120_71_lmn6o_C__TE_407657597689_001 -kimitems install -D SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 -kimitems install -D Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 - -pipeline-database set local - -pipeline-run-matches \*_TE_\* \ No newline at end of file diff --git a/test/test_scripts_and_data/set_up_and_run_pm_fast_tests.sh b/test/test_scripts_and_data/set_up_and_run_pm_fast_tests.sh deleted file mode 100644 index 469a65c..0000000 --- a/test/test_scripts_and_data/set_up_and_run_pm_fast_tests.sh +++ /dev/null @@ -1,19 +0,0 @@ -#!/bin/bash - -kimitems install -D MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 - -kimitems install -D LatticeConstantCubicEnergy_diamond_C__TE_072855742236_007 -kimitems install -D LatticeConstant2DHexagonalEnergy_graphene_C__TE_638394465817_002 -kimitems install -D ElasticConstantsCubic_diamond_C__TE_266299090062_001 -kimitems install -D CohesiveEnergyVsLatticeConstant_diamond_C__TE_609752483801_004 -kimitems install -D ClusterEnergyAndForces_3atom_Si__TE_002471259796_003 -kimitems install -D TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_006970922000_003 - -pipeline-database set local - -pipeline-run-pair LatticeConstantCubicEnergy_diamond_C__TE_072855742236_007 MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 -pipeline-run-pair LatticeConstant2DHexagonalEnergy_graphene_C__TE_638394465817_002 MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 -pipeline-run-pair ElasticConstantsCubic_diamond_C__TE_266299090062_001 MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 -pipeline-run-pair CohesiveEnergyVsLatticeConstant_diamond_C__TE_609752483801_004 MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 -pipeline-run-pair ClusterEnergyAndForces_3atom_Si__TE_002471259796_003 MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 -pipeline-run-pair TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_006970922000_003 MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 \ No newline at end of file diff --git a/test/test_scripts_and_data/set_up_and_run_pm_fast_vcs.sh b/test/test_scripts_and_data/set_up_and_run_pm_fast_vcs.sh deleted file mode 100644 index c8bc6c6..0000000 --- a/test/test_scripts_and_data/set_up_and_run_pm_fast_vcs.sh +++ /dev/null @@ -1,16 +0,0 @@ -#!/bin/bash - -kimitems install -D MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 - -kimitems install -D DimerContinuityC1__VC_303890932454_005 -kimitems install -D InversionSymmetry__VC_021653764022_002 -kimitems install -D Objectivity__VC_813478999433_002 -kimitems install -D PeriodicitySupport__VC_895061507745_004 -kimitems install -D PermutationSymmetry__VC_903502816694_002 -kimitems install -D SpeciesSupportedAsStated__VC_651200051721_002 -kimitems install -D ThreadSafety__VC_881176209980_005 -kimitems install -D UnitConversion__VC_128739598203_001 - -pipeline-database set local - -pipeline-run-verification-checks MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 diff --git a/test/test_scripts_and_data/set_up_and_run_sm_fast_tests.sh b/test/test_scripts_and_data/set_up_and_run_sm_fast_tests.sh deleted file mode 100644 index 5515467..0000000 --- a/test/test_scripts_and_data/set_up_and_run_sm_fast_tests.sh +++ /dev/null @@ -1,28 +0,0 @@ -#!/bin/bash - -kimitems install -D Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 - -# for testing non-matching of special-purpose models -kimitems install -D Sim_LAMMPS_CoreShell_MitchellFincham_1993_NaCl__SM_672022050407_000 - -kimitems install -D LatticeConstantCubicEnergy_diamond_C__TE_072855742236_007 -kimitems install -D LatticeConstant2DHexagonalEnergy_graphene_C__TE_638394465817_002 -kimitems install -D ElasticConstantsCubic_diamond_C__TE_266299090062_001 -kimitems install -D CohesiveEnergyVsLatticeConstant_diamond_C__TE_609752483801_004 -kimitems install -D ClusterEnergyAndForces_3atom_Si__TE_002471259796_003 -kimitems install -D TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_006970922000_003 - -# should not match with anything -kimitems install -D LatticeConstantCubicEnergy_bcc_Na__TE_750720776577_007 - -pipeline-database set local - -pipeline-run-pair LatticeConstantCubicEnergy_diamond_C__TE_072855742236_007 Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 -pipeline-run-pair LatticeConstant2DHexagonalEnergy_graphene_C__TE_638394465817_002 Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 -pipeline-run-pair ElasticConstantsCubic_diamond_C__TE_266299090062_001 Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 -pipeline-run-pair CohesiveEnergyVsLatticeConstant_diamond_C__TE_609752483801_004 Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 -pipeline-run-pair ClusterEnergyAndForces_3atom_Si__TE_002471259796_003 Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 -pipeline-run-pair TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_006970922000_003 Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 - -# should not match with anything -pipeline-run-matches LatticeConstantCubicEnergy_bcc_Na__TE_750720776577_007 \ No newline at end of file diff --git a/test/test_scripts_and_data/set_up_and_run_sm_fast_vcs.sh b/test/test_scripts_and_data/set_up_and_run_sm_fast_vcs.sh deleted file mode 100644 index 4cfae7d..0000000 --- a/test/test_scripts_and_data/set_up_and_run_sm_fast_vcs.sh +++ /dev/null @@ -1,21 +0,0 @@ -#!/bin/bash - -kimitems install -D Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 - -# for testing non-matching of special-purpose models -kimitems install -D Sim_LAMMPS_CoreShell_MitchellFincham_1993_NaCl__SM_672022050407_000 - -kimitems install -D DimerContinuityC1__VC_303890932454_005 -kimitems install -D InversionSymmetry__VC_021653764022_002 -kimitems install -D Objectivity__VC_813478999433_002 -kimitems install -D PeriodicitySupport__VC_895061507745_004 -kimitems install -D PermutationSymmetry__VC_903502816694_002 -kimitems install -D SpeciesSupportedAsStated__VC_651200051721_002 -kimitems install -D UnitConversion__VC_128739598203_001 - -pipeline-database set local - -pipeline-run-verification-checks Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 - -# should not match with anything -pipeline-run-verification-checks Sim_LAMMPS_CoreShell_MitchellFincham_1993_NaCl__SM_672022050407_000 diff --git a/test/test_scripts_and_data/set_up_and_run_sp_sm_test.sh b/test/test_scripts_and_data/set_up_and_run_sp_sm_test.sh deleted file mode 100644 index b4d6e01..0000000 --- a/test/test_scripts_and_data/set_up_and_run_sp_sm_test.sh +++ /dev/null @@ -1,12 +0,0 @@ -#!/bin/bash - -kimitems install -D Sim_LAMMPS_CoreShell_MitchellFincham_1993_NaCl__SM_672022050407_000 - -# for testing non-matching -kimitems install -D Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 - -kimitems install -D EquilibriumCrystalStructure_Unconstrained_TypeLabels_core_shell_AB_cF8_225_a_b_ClNa__TE_102563389665_000 - -pipeline-database set local - -pipeline-run-matches EquilibriumCrystalStructure_Unconstrained_TypeLabels_core_shell_AB_cF8_225_a_b_ClNa__TE_102563389665_000 \ No newline at end of file diff --git a/test/test_scripts_and_data/set_up_and_run_surf.sh b/test/test_scripts_and_data/set_up_and_run_surf.sh new file mode 100644 index 0000000..7fbd4f3 --- /dev/null +++ b/test/test_scripts_and_data/set_up_and_run_surf.sh @@ -0,0 +1,18 @@ +#!/bin/bash + +pipeline-database set local + +# Need models that support Si and an FCC metal to get max coverage of tests +kimitems install -D MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 +kimitems install Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 + +# ASE TDs +kimitems install -D LatticeConstantCubicEnergy_fcc_Cu__TE_387272513402_007 +kimitems install -D SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004 + +pipeline-run-matches LatticeConstantCubicEnergy_fcc_Cu__TE_387272513402_007 -v + +kimitems remove -f LatticeConstantCubicEnergy_fcc_Cu__TE_387272513402_007 + +pipeline-run-matches MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 -v +pipeline-run-matches Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 -v diff --git a/test/test_scripts_and_data/sm_fast_tests.json b/test/test_scripts_and_data/sm_fast_tests.json deleted file mode 100644 index 158ecc2..0000000 --- a/test/test_scripts_and_data/sm_fast_tests.json +++ /dev/null @@ -1,11 +0,0 @@ -[ -{"_id": {"$oid": "656960d9ac53cbdb72c1ef90"}, "property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt", "instance-id": {"$numberInt": "1"}, "short-name": {"source-value": ["diamond"]}, "species": {"source-value": ["C", "C", "C", "C", "C", "C", "C", "C"]}, "a": {"source-value": 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"0.0"}}, "cauchy-stress": {"source-value": [{"$numberInt": "0"}, {"$numberInt": "0"}, {"$numberInt": "0"}, {"$numberInt": "0"}, {"$numberInt": "0"}, {"$numberInt": "0"}], "source-unit": "GPa", "si-unit": "kg / m s^2", "si-value": [{"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}]}, "meta": {"uuid": "TE_072855742236_007-and-SM_264944083668_000-1701404888-tr", "path": "tr/TE_072855742236_007-and-SM_264944083668_000-1701404888-tr", "type": "tr", "_id": "TE_072855742236_007-and-SM_264944083668_000-1701404888-tr", "runner": {"extended-id": "LatticeConstantCubicEnergy_diamond_C__TE_072855742236_007", "short-id": "TE_072855742236_007", "kimid-prefix": "LatticeConstantCubicEnergy_diamond_C", "kimid-typecode": "te", "kimid-number": "072855742236", "kimid-version": "007", "kimid-version-as-integer": {"$numberInt": "7"}, "name": "LatticeConstantCubicEnergy_diamond_C", "type": "te", "kimnum": "072855742236", "version": {"$numberInt": "7"}, "shortcode": "TE_072855742236", "kimcode": "LatticeConstantCubicEnergy_diamond_C__TE_072855742236_007", "path": "te/LatticeConstantCubicEnergy_diamond_C__TE_072855742236_007", "approved": true, "_id": "LatticeConstantCubicEnergy_diamond_C__TE_072855742236_007", "makeable": true, "runner": true, "driver": {"extended-id": "LatticeConstantCubicEnergy__TD_475411767977_007", "short-id": "TD_475411767977_007", "kimid-prefix": "LatticeConstantCubicEnergy", "kimid-typecode": "td", "kimid-number": "475411767977", "kimid-version": "007", "kimid-version-as-integer": {"$numberInt": "7"}, "name": "LatticeConstantCubicEnergy", "type": "td", "kimnum": "475411767977", "version": {"$numberInt": "7"}, "shortcode": "TD_475411767977", "kimcode": "LatticeConstantCubicEnergy__TD_475411767977_007", "path": "td/LatticeConstantCubicEnergy__TD_475411767977_007", "approved": true, "_id": "LatticeConstantCubicEnergy__TD_475411767977_007", "makeable": true, "driver": 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["4d62befd-21c4-42b8-a472-86132e6591f3"], "implementer": [], "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "description": "This Test Driver uses LAMMPS to compute the cohesive energy of a given monoatomic cubic lattice (fcc, bcc, sc, or diamond) at a variety of lattice spacings. The lattice spacings range from a_min (=a_min_frac*a_0) to a_max (=a_max_frac*a_0) where a_0, a_min_frac, and a_max_frac are read from stdin (a_0 is typically approximately equal to the equilibrium lattice constant). The precise scaling and number of lattice spacings sampled between a_min and a_0 (a_0 and a_max) is specified by two additional parameters passed from stdin: N_lower and samplespacing_lower (N_upper and samplespacing_upper). Please see README.txt for further details.", "doi": "10.25950/64cb38c5", "domain": "openkim.org", "executables": ["runner", "test_template/template_"], "kim-api-version": "2.0", "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "properties": ["tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-energy-relation-cubic-crystal"], "publication-year": "2019", "simulator-name": "LAMMPS", "title": "Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003", "created_on": "2023-12-01 03:57:57.080512"}, "dependencies": ["TE_072855742236"], "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "description": "This Test computes an energy vs. lattice constant curve for diamond C. The curve is computed for lattice constants ranging from 0.5*a_0 to 1.5*a_0, where a_0 represents the equilibrium lattice constant. The value for a_0 is obtained by querying the KIM database for the results of LatticeConstantCubicEnergy_diamond_C when paired against the Model being used.", "developer": ["4d62befd-21c4-42b8-a472-86132e6591f3"], "domain": "openkim.org", "executables": ["runner"], "implementer": [], "kim-api-version": "2.2", "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "matching-models": ["standard-models"], "publication-year": "2022", "species": ["C"], "test-driver": "CohesiveEnergyVsLatticeConstant__TD_554653289799_003", "title": "Cohesive energy versus lattice constant curve for diamond C v004", "created_on": "2023-12-01 04:08:57.189013"}, "subject": {"extended-id": "Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000", "short-id": "SM_264944083668_000", "kimid-prefix": "Sim_LAMMPS_MEAM_Wagner_2007_SiC", "kimid-typecode": "sm", "kimid-number": "264944083668", "kimid-version": "000", "kimid-version-as-integer": {"$numberInt": "0"}, "name": "Sim_LAMMPS_MEAM_Wagner_2007_SiC", "type": "sm", "kimnum": "264944083668", "version": {"$numberInt": "0"}, "shortcode": "SM_264944083668", "kimcode": "Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000", "path": "sm/Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000", "approved": true, "_id": "Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000", "makeable": true, "subject": true, "driver": false, "content-origin": "LAMMPS package 22-Sep-2017", "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "description": "Unpublished MEAM potential for SiC contributed to LAMMPS by Greg Wagner (Sandia) 2007-06-11.", "developer": ["741dc3be-59fb-4e5b-8653-c63be9d4ee5d"], "doi": "10.25950/b327bc65", "domain": "openkim.org", "kim-api-version": "2.1", "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "potential-type": "meam", "publication-year": "2019", "run-compatibility": "portable-models", "simulator-name": "LAMMPS", "simulator-potential": "meam/c", "species": ["Si", "C"], "title": "LAMMPS MEAM potential for Si-C developed by Wagner (2007) v000", "created_on": "2023-12-01 04:27:52.568799"}, "test": "CohesiveEnergyVsLatticeConstant_diamond_C__TE_609752483801_004", "simulator-model": "Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000", "domain": "openkim.org", "test-result-id": "TE_609752483801_004-and-SM_264944083668_000-1701404897-tr", "created_on": "2023-12-01 04:28:18.689373"}, "created_on": "2023-12-01 04:28:18.689373", "inserted_on": "2023-12-01 04:28:18.756113", "latest": true}, -{"_id": {"$oid": "656960e4d5ebfdd0a6933d22"}, "property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-cluster-relaxed", "instance-id": {"$numberInt": "1"}, "species": {"source-value": ["Si", "Si", "Si"]}, "unrelaxed-configuration-positions": {"source-value": [[{"$numberDouble": "0.3882469"}, {"$numberDouble": "0.572907"}, {"$numberDouble": "0.9514094"}], [{"$numberDouble": "0.8098832"}, {"$numberDouble": "0.8141146"}, {"$numberDouble": "2.367603"}], [{"$numberDouble": "1.780649"}, 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{"$numberDouble": "3.683902e-11"}], [{"$numberDouble": "1.036451e-10"}, {"$numberDouble": "9.563015e-11"}, {"$numberDouble": "3.1911938e-10"}], [{"$numberDouble": "2.6269032e-10"}, {"$numberDouble": "2.243648e-11"}, {"$numberDouble": "3.59705e-11"}]]}, "relaxed-configuration-forces": {"source-value": [[{"$numberDouble": "-4.6e-06"}, {"$numberDouble": "-1e-07"}, {"$numberDouble": "-2.7e-06"}], [{"$numberDouble": "1.7e-06"}, {"$numberDouble": "4e-07"}, {"$numberDouble": "2.7e-06"}], [{"$numberDouble": "2.9e-06"}, {"$numberDouble": "-3e-07"}, {"$numberDouble": "0.0"}]], "source-unit": "eV/angstrom", "si-unit": "kg m / s^2", "si-value": [[{"$numberDouble": "-7.370012516399999e-15"}, {"$numberDouble": "-1.602176634e-16"}, {"$numberDouble": "-4.3258769118e-15"}], [{"$numberDouble": "2.7237002778e-15"}, {"$numberDouble": "6.408706536e-16"}, {"$numberDouble": "4.3258769118e-15"}], [{"$numberDouble": "4.6463122386e-15"}, {"$numberDouble": "-4.806529901999999e-16"}, {"$numberDouble": "0.0"}]]}, "relaxed-potential-energy": {"source-value": {"$numberDouble": "-5.9293796"}, "source-unit": "eV", "si-unit": "kg m^2 / s^2", "si-value": {"$numberDouble": "-9.499913449236265e-19"}}, "meta": {"uuid": "TE_002471259796_003-and-SM_264944083668_000-1701404899-tr", "path": "tr/TE_002471259796_003-and-SM_264944083668_000-1701404899-tr", "type": "tr", "_id": "TE_002471259796_003-and-SM_264944083668_000-1701404899-tr", "runner": {"extended-id": "ClusterEnergyAndForces_3atom_Si__TE_002471259796_003", "short-id": "TE_002471259796_003", "kimid-prefix": "ClusterEnergyAndForces_3atom_Si", "kimid-typecode": "te", "kimid-number": "002471259796", "kimid-version": "003", "kimid-version-as-integer": {"$numberInt": "3"}, "name": "ClusterEnergyAndForces_3atom_Si", "type": "te", "kimnum": "002471259796", "version": {"$numberInt": "3"}, "shortcode": "TE_002471259796", "kimcode": "ClusterEnergyAndForces_3atom_Si__TE_002471259796_003", "path": "te/ClusterEnergyAndForces_3atom_Si__TE_002471259796_003", "approved": true, "_id": "ClusterEnergyAndForces_3atom_Si__TE_002471259796_003", "makeable": true, "runner": true, "driver": {"extended-id": "ClusterEnergyAndForces__TD_000043093022_003", "short-id": "TD_000043093022_003", "kimid-prefix": "ClusterEnergyAndForces", "kimid-typecode": "td", "kimid-number": "000043093022", "kimid-version": "003", "kimid-version-as-integer": {"$numberInt": "3"}, "name": "ClusterEnergyAndForces", "type": "td", "kimnum": "000043093022", "version": {"$numberInt": "3"}, "shortcode": "TD_000043093022", "kimcode": "ClusterEnergyAndForces__TD_000043093022_003", "path": "td/ClusterEnergyAndForces__TD_000043093022_003", "approved": true, "_id": "ClusterEnergyAndForces__TD_000043093022_003", "makeable": true, "driver": true, "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "description": "Given an xyz file corresponding to a finite cluster of atoms, this Test Driver computes the total potential energy and atomic forces on the configuration. The positions are then relaxed using conjugate gradient minimization and the final positions and forces are recorded. These results are primarily of interest for training machine-learning algorithms.", "developer": ["4d62befd-21c4-42b8-a472-86132e6591f3"], "disclaimer": "See 'runner' for xyz format requirements.", "doi": "10.25950/b47dd4c4", "domain": "openkim.org", "executables": ["runner", "test_template/template_"], "kim-api-version": "2.0", "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "properties": ["tag:staff@noreply.openkim.org,2014-04-15:property/configuration-cluster-relaxed"], "publication-year": "2019", "simulator-name": "LAMMPS", "title": "Conjugate gradient relaxation of atomic cluster v003", "created_on": "2023-12-01 04:08:59.139013"}, "dependencies": [], "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "description": "Computes the potential energy and forces of a random cluster of Si atoms and performs a conjugate gradient relaxation of the positions. The positions of the atoms in this Test were obtained by first randomly initializing a set of Si atoms in a cubic box of side length 3 Angstroms (fixed, reflective boundary conditions). Dynamics were then performed in LAMMPS (http://lammps.sandia.gov) under a Tersoff (T2) potential by heating the system to ~4100K under a Langevin thermostat for 86 timesteps (each timestep = 0.001ps). Finally, the atomic positions were extracted and are used as the initial positions for the relaxation.", "disclaimer": "See test driver source (ClusterEnergyAndForces__TD_000043093022_003) for required formatting of xyz file. This kimspec file was generated automatically using the openkim-pipeline `testgenie` utility along with the template files in the test driver directory.", "domain": "openkim.org", "executables": ["runner"], "kim-api-version": "2.0", "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "matching-models": ["standard-models"], "publication-year": "2019", "species": ["Si"], "test-driver": "ClusterEnergyAndForces__TD_000043093022_003", "title": "Conjugate gradient relaxation of random finite cluster of Si atoms v003", "created_on": "2023-12-01 04:09:00.989011"}, "subject": {"extended-id": "Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000", "short-id": "SM_264944083668_000", "kimid-prefix": "Sim_LAMMPS_MEAM_Wagner_2007_SiC", "kimid-typecode": "sm", "kimid-number": "264944083668", "kimid-version": "000", "kimid-version-as-integer": {"$numberInt": "0"}, "name": "Sim_LAMMPS_MEAM_Wagner_2007_SiC", "type": "sm", "kimnum": "264944083668", "version": {"$numberInt": "0"}, "shortcode": "SM_264944083668", "kimcode": "Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000", "path": "sm/Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000", "approved": true, "_id": "Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000", "makeable": true, "subject": true, "driver": false, "content-origin": "LAMMPS package 22-Sep-2017", "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "description": "Unpublished MEAM potential for SiC contributed to LAMMPS by Greg Wagner (Sandia) 2007-06-11.", "developer": ["741dc3be-59fb-4e5b-8653-c63be9d4ee5d"], "doi": "10.25950/b327bc65", "domain": "openkim.org", "kim-api-version": "2.1", "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "potential-type": "meam", "publication-year": "2019", "run-compatibility": "portable-models", "simulator-name": "LAMMPS", "simulator-potential": "meam/c", "species": ["Si", "C"], "title": "LAMMPS MEAM potential for Si-C developed by Wagner (2007) v000", "created_on": "2023-12-01 04:27:52.568799"}, "test": "ClusterEnergyAndForces_3atom_Si__TE_002471259796_003", "simulator-model": "Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000", "domain": "openkim.org", "test-result-id": "TE_002471259796_003-and-SM_264944083668_000-1701404899-tr", "created_on": "2023-12-01 04:28:20.249386"}, "created_on": "2023-12-01 04:28:20.249386", "inserted_on": "2023-12-01 04:28:20.309811", "latest": true}, -{"_id": {"$oid": "656960ee4727579767e964e0"}, "property-id": "tag:staff@noreply.openkim.org,2014-04-15:property/configuration-nonorthogonal-periodic-3d-cell-fixed-particles-fixed", "instance-id": {"$numberInt": "1"}, "species": {"source-value": ["Si", "Si"]}, "unrelaxed-periodic-cell-vector-1": {"source-unit": "angstrom", "source-value": [{"$numberDouble": "3.15146"}, {"$numberInt": "0"}, {"$numberInt": "0"}], "si-unit": "m", "si-value": [{"$numberDouble": "3.15146e-10"}, {"$numberDouble": "0.0"}, {"$numberDouble": "0.0"}]}, "unrelaxed-periodic-cell-vector-2": {"source-unit": "angstrom", "source-value": [{"$numberDouble": "-0.0672349"}, {"$numberDouble": "3.12803"}, {"$numberInt": "0"}], "si-unit": "m", "si-value": [{"$numberDouble": "-6.72349e-12"}, {"$numberDouble": "3.12803e-10"}, {"$numberDouble": "0.0"}]}, "unrelaxed-periodic-cell-vector-3": {"source-unit": "angstrom", "source-value": [{"$numberDouble": "0.150056"}, {"$numberDouble": "-0.179285"}, {"$numberDouble": "3.12247"}], "si-unit": "m", "si-value": [{"$numberDouble": "1.50056e-11"}, {"$numberDouble": "-1.79285e-11"}, {"$numberDouble": "3.12247e-10"}]}, "unrelaxed-configuration-positions": {"source-value": [[{"$numberDouble": "-0.0827122"}, {"$numberDouble": "-0.0793553"}, {"$numberDouble": "0.0881634"}], [{"$numberDouble": "1.45599"}, {"$numberDouble": "1.44405"}, {"$numberDouble": "1.65442"}]], "source-unit": "angstrom", "si-unit": "m", "si-value": [[{"$numberDouble": "-8.27122e-12"}, {"$numberDouble": "-7.93553e-12"}, {"$numberDouble": "8.81634e-12"}], [{"$numberDouble": "1.45599e-10"}, {"$numberDouble": "1.44405e-10"}, {"$numberDouble": "1.65442e-10"}]]}, "unrelaxed-configuration-forces": {"source-value": [[{"$numberDouble": "-0.419355"}, {"$numberDouble": "0.2542421"}, {"$numberDouble": "0.3631278"}], [{"$numberDouble": "0.419355"}, {"$numberDouble": "-0.2542421"}, {"$numberDouble": "-0.3631278"}]], "source-unit": "eV/angstrom", "si-unit": "kg m / s^2", "si-value": [[{"$numberDouble": "-6.718807823510698e-10"}, {"$numberDouble": "4.073407519990914e-10"}, {"$numberDouble": "5.817948763158252e-10"}], [{"$numberDouble": "6.718807823510698e-10"}, {"$numberDouble": "-4.073407519990914e-10"}, {"$numberDouble": "-5.817948763158252e-10"}]]}, "unrelaxed-potential-energy": {"source-value": {"$numberDouble": "-8.2601893"}, "source-unit": "eV", "si-unit": "kg m^2 / s^2", "si-value": {"$numberDouble": "-1.323428228887682e-18"}}, "meta": {"uuid": "TE_006970922000_003-and-SM_264944083668_000-1701404909-tr", "path": "tr/TE_006970922000_003-and-SM_264944083668_000-1701404909-tr", "type": "tr", "_id": "TE_006970922000_003-and-SM_264944083668_000-1701404909-tr", "runner": {"extended-id": "TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_006970922000_003", "short-id": "TE_006970922000_003", "kimid-prefix": "TriclinicPBCEnergyAndForces_bcc2atom_Si", "kimid-typecode": "te", "kimid-number": "006970922000", "kimid-version": "003", "kimid-version-as-integer": {"$numberInt": "3"}, "name": "TriclinicPBCEnergyAndForces_bcc2atom_Si", "type": "te", "kimnum": "006970922000", "version": {"$numberInt": "3"}, "shortcode": "TE_006970922000", "kimcode": "TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_006970922000_003", "path": "te/TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_006970922000_003", "approved": true, "_id": "TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_006970922000_003", "makeable": true, "runner": true, "driver": {"extended-id": "TriclinicPBCEnergyAndForces__TD_892847239811_003", "short-id": "TD_892847239811_003", "kimid-prefix": "TriclinicPBCEnergyAndForces", "kimid-typecode": "td", "kimid-number": "892847239811", "kimid-version": "003", "kimid-version-as-integer": {"$numberInt": "3"}, "name": "TriclinicPBCEnergyAndForces", "type": "td", "kimnum": "892847239811", "version": {"$numberInt": "3"}, "shortcode": "TD_892847239811", "kimcode": "TriclinicPBCEnergyAndForces__TD_892847239811_003", "path": "td/TriclinicPBCEnergyAndForces__TD_892847239811_003", "approved": true, "_id": "TriclinicPBCEnergyAndForces__TD_892847239811_003", "makeable": true, "driver": true, "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", "description": "Given an extended xyz file corresponding to a non-orthogonal periodic box of atoms, use LAMMPS to compute the total potential energy and atomic forces.", "developer": ["4d62befd-21c4-42b8-a472-86132e6591f3"], "disclaimer": "See Test Driver source for formatting instructions for extended xyz file.", "doi": "10.25950/c3dca28e", "domain": "openkim.org", "executables": ["runner", "test_template/template_"], "kim-api-version": "2.0", 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The box dimensions and atomic positions were obtained by perturbing a conventional bcc unit cell at a lattice constant of 3.088 Angstroms (equilibrium LDA-DFT value quoted in H. Balamane, T. Halicioglu, and W. Tiller, Phys. Rev. B 46, 2250 (1992).). Each atomic position was perturbed in a random direction with a magnitude of displacement no greater than 0.5 Angstroms. Each of the three supercell vectors was also perturbed randomly with a magnitude of displacement no greater than 0.5 Angstroms.", "disclaimer": "See the test driver source (TriclinicPBCEnergyAndForces__TD_892847239811_003) for required formatting of extended xyz file. 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In latex form, the fit equations are given by:\n\nE_{FCC} (\u000bec{n}) = p_1 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c\n\nE_{BCC} (\u000bec{n}) = p_1 (6 \\left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.\n\nIn Python, these two fits take the following form:\n\ndef BrokenBondFCC(params, index):\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]\n\ndef BrokenBondBCC(params, x, y, z):\n\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]", + "developer": [ + "8f8225b4-8b9c-439d-879d-45ee35db5757" + ], + "doi": "10.25950/6c43a4e6", + "domain": "openkim.org", + "executables": [ + "runner", + "test_template/runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "properties": [ + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal" + ], + "publication-year": "2019", + "simulator-name": "ase", + "title": "High-symmetry surface energies in cubic lattices and broken bond model v004", + "created_on": "2024-03-25 04:36:42.948599" + }, + "dependencies": [ + "TE_387272513402" + ], + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Computes the formation energy of several high-symmetry surfaces in fcc Cu and uses them to fit a broken-bond model", + "disclaimer": "Computer-generated", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "matching-models": [ + "standard-models" + ], + "publication-year": "2019", + "species": [ + "Cu" + ], + "test-driver": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "title": "Broken-bond fit of high-symmetry surface energies in fcc Cu v004", + "created_on": "2024-03-25 04:36:44.298609" + }, + "subject": { + "extended-id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "short-id": "MO_262519520678_002", + "kimid-prefix": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "mo", + "kimid-number": "262519520678", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "mo", + "kimnum": "262519520678", + "version": { + "$numberInt": "2" + }, + "shortcode": "MO_262519520678", + "kimcode": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "path": "mo/MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "approved": true, + "_id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "makeable": true, + "subject": true, + "driver": { + "extended-id": "MEAM_LAMMPS__MD_249792265679_002", + "short-id": "MD_249792265679_002", + "kimid-prefix": "MEAM_LAMMPS", + "kimid-typecode": "md", + "kimid-number": "249792265679", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS", + "type": "md", + "kimnum": "249792265679", + "version": { + "$numberInt": "2" + }, + "shortcode": "MD_249792265679", + "kimcode": "MEAM_LAMMPS__MD_249792265679_002", + "path": "md/MEAM_LAMMPS__MD_249792265679_002", + "approved": true, + "_id": "MEAM_LAMMPS__MD_249792265679_002", + "makeable": true, + "driver": true, + "content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)", + "developer": [ + "553f9aa4-98a2-477b-852f-a65cd9e1ace3", + "05936d64-2312-402a-9873-5b6799e9f6db", + "6ee0e203-4072-42b5-97a0-cf937edf5de8", + "d5c826b2-1048-431c-bab6-0347f1c80c45", + "98b95738-bd12-4464-9ed8-862e8be644e9", + "f15f5ddf-8896-4f23-a4de-d96898caab64", + "c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e", + "57339548-c8c4-4b8b-a24b-6cecf2787096", + "8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2", + "d08eaec4-2289-4e6a-9fc7-c28d98c4156f", + "cce68d90-29c8-48fa-a6fd-f806fa6d0f76", + "a00983fc-9660-4769-82b0-5b90133a74be" + ], + "doi": "10.25950/ee5eba52", + "domain": "openkim.org", + "executables": [], + "implementer": [ + "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "a8c5e51f-f163-4842-b527-9ac69c3d33e2", + "0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4", + "27a42ac6-f00e-42a8-a1d3-54851ab2d08d", + "d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b", + "44969c60-361d-4f11-87b8-6a5e35597d34", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "e632a391-ea42-4bf6-8737-e71c296a067a" + ], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "publication-year": "2023", + "simulator-potential-compatibility": [ + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/spline" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/sw/spline" + } + ], + "source-citations": [ + { + "author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.", + "doi": "10.1103/PhysRevB.40.6085", + "journal": "Phys. Rev. B", + "pages": "6085--6100", + "recordkey": "MD_249792265679_002a", + "recordtype": "article", + "title": "Semiempirical modified embedded-atom potentials for silicon and germanium", + "volume": "40", + "year": "1989" + }, + { + "author": "Baskes, M.I.", + "doi": "10.1103/PhysRevB.46.2727", + "journal": "Phys. Rev. B", + "pages": "2727--2742", + "recordkey": "MD_249792265679_002b", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded-atom potentials for cubic materials and impurities", + "volume": "46", + "year": "1992" + }, + { + "author": "Lee, B.J. and Baskes, M.I.", + "doi": "10.1103/PhysRevB.62.8564", + "journal": "Phys. Rev. B", + "pages": "8564--8567", + "recordkey": "MD_249792265679_002c", + "recordtype": "article", + "title": "Second nearest-neighbor modified embedded-atom-method potential", + "volume": "62", + "year": "2000" + }, + { + "author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.", + "doi": "10.1088/0965-0393/8/6/305", + "journal": "Model. Simul. Mat. Sci. Eng", + "pages": "825--841", + "recordkey": "MD_249792265679_002d", + "recordtype": "article", + "title": "Highly optimized empirical potential model of silicon", + "volume": "8", + "year": "2000" + } + ], + "title": "The modified embedded atom method (MEAM) potential v002", + "created_on": "2024-03-25 04:33:32.122202" + }, + "content-origin": "LAMMPS package 22-Sep-2017", + "content-other-locations": "https://openkim.org/id/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for a better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid the formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.", + "developer": [ + "d347a059-e9f7-4d79-984f-35a0cef59e70", + "1d6f38b4-22a9-4ec9-b00d-a164faddb5d1", + "f4be9acd-d607-496c-852a-789b0f31a02e", + "6f3ea8df-d324-4d28-b691-30ab97b958ee", + "fc94aa47-3bf9-4fef-9173-f436a3a30fba", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "01651569-b149-47a9-955b-0d8bd346069f", + "05936d64-2312-402a-9873-5b6799e9f6db" + ], + "doi": "10.25950/8d75422b", + "domain": "openkim.org", + "executables": [], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "model-driver": "MEAM_LAMMPS__MD_249792265679_002", + "potential-type": "meam", + "publication-year": "2023", + "source-citations": [ + { + "author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. J. and Moitra, A. and Baskes, M. I.", + "doi": "10.1103/PhysRevB.85.245102", + "journal": "Phys. Rev. B", + "month": "Jun", + "note": "", + "number": "", + "pages": "245102", + "recordkey": "MO_262519520678_002a", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys", + "volume": "85", + "year": "2012" + } + ], + "species": [ + "Al", + "Si", + "Mg", + "Cu", + "Fe" + ], + "title": "MEAM potential for Al-Si-Mg-Cu-Fe alloys developed by Jelinek et al. 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In latex form, the fit equations are given by:\n\nE_{FCC} (\u000bec{n}) = p_1 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c\n\nE_{BCC} (\u000bec{n}) = p_1 (6 \\left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.\n\nIn Python, these two fits take the following form:\n\ndef BrokenBondFCC(params, index):\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]\n\ndef BrokenBondBCC(params, x, y, z):\n\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]", + "developer": [ + "8f8225b4-8b9c-439d-879d-45ee35db5757" + ], + "doi": "10.25950/6c43a4e6", + "domain": "openkim.org", + "executables": [ + "runner", + "test_template/runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "properties": [ + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal" + ], + "publication-year": "2019", + "simulator-name": "ase", + "title": "High-symmetry surface energies in cubic lattices and broken bond model v004", + "created_on": "2024-03-25 04:36:42.948599" + }, + "dependencies": [ + "TE_387272513402" + ], + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Computes the formation energy of several high-symmetry surfaces in fcc Cu and uses them to fit a broken-bond model", + "disclaimer": "Computer-generated", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "matching-models": [ + "standard-models" + ], + "publication-year": "2019", + "species": [ + "Cu" + ], + "test-driver": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "title": "Broken-bond fit of high-symmetry surface energies in fcc Cu v004", + "created_on": "2024-03-25 04:36:44.298609" + }, + "subject": { + "extended-id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "short-id": "MO_262519520678_002", + "kimid-prefix": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "mo", + "kimid-number": "262519520678", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "mo", + "kimnum": "262519520678", + "version": { + "$numberInt": "2" + }, + "shortcode": "MO_262519520678", + "kimcode": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "path": "mo/MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "approved": true, + "_id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "makeable": true, + "subject": true, + "driver": { + "extended-id": "MEAM_LAMMPS__MD_249792265679_002", + "short-id": "MD_249792265679_002", + "kimid-prefix": "MEAM_LAMMPS", + "kimid-typecode": "md", + "kimid-number": "249792265679", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS", + "type": "md", + "kimnum": "249792265679", + "version": { + "$numberInt": "2" + }, + "shortcode": "MD_249792265679", + "kimcode": "MEAM_LAMMPS__MD_249792265679_002", + "path": "md/MEAM_LAMMPS__MD_249792265679_002", + "approved": true, + "_id": "MEAM_LAMMPS__MD_249792265679_002", + "makeable": true, + "driver": true, + "content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)", + "developer": [ + "553f9aa4-98a2-477b-852f-a65cd9e1ace3", + "05936d64-2312-402a-9873-5b6799e9f6db", + "6ee0e203-4072-42b5-97a0-cf937edf5de8", + "d5c826b2-1048-431c-bab6-0347f1c80c45", + "98b95738-bd12-4464-9ed8-862e8be644e9", + "f15f5ddf-8896-4f23-a4de-d96898caab64", + "c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e", + "57339548-c8c4-4b8b-a24b-6cecf2787096", + "8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2", + "d08eaec4-2289-4e6a-9fc7-c28d98c4156f", + "cce68d90-29c8-48fa-a6fd-f806fa6d0f76", + "a00983fc-9660-4769-82b0-5b90133a74be" + ], + "doi": "10.25950/ee5eba52", + "domain": "openkim.org", + "executables": [], + "implementer": [ + "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "a8c5e51f-f163-4842-b527-9ac69c3d33e2", + "0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4", + "27a42ac6-f00e-42a8-a1d3-54851ab2d08d", + "d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b", + "44969c60-361d-4f11-87b8-6a5e35597d34", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "e632a391-ea42-4bf6-8737-e71c296a067a" + ], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "publication-year": "2023", + "simulator-potential-compatibility": [ + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/spline" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/sw/spline" + } + ], + "source-citations": [ + { + "author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.", + "doi": "10.1103/PhysRevB.40.6085", + "journal": "Phys. Rev. B", + "pages": "6085--6100", + "recordkey": "MD_249792265679_002a", + "recordtype": "article", + "title": "Semiempirical modified embedded-atom potentials for silicon and germanium", + "volume": "40", + "year": "1989" + }, + { + "author": "Baskes, M.I.", + "doi": "10.1103/PhysRevB.46.2727", + "journal": "Phys. Rev. B", + "pages": "2727--2742", + "recordkey": "MD_249792265679_002b", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded-atom potentials for cubic materials and impurities", + "volume": "46", + "year": "1992" + }, + { + "author": "Lee, B.J. and Baskes, M.I.", + "doi": "10.1103/PhysRevB.62.8564", + "journal": "Phys. Rev. B", + "pages": "8564--8567", + "recordkey": "MD_249792265679_002c", + "recordtype": "article", + "title": "Second nearest-neighbor modified embedded-atom-method potential", + "volume": "62", + "year": "2000" + }, + { + "author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.", + "doi": "10.1088/0965-0393/8/6/305", + "journal": "Model. Simul. Mat. Sci. Eng", + "pages": "825--841", + "recordkey": "MD_249792265679_002d", + "recordtype": "article", + "title": "Highly optimized empirical potential model of silicon", + "volume": "8", + "year": "2000" + } + ], + "title": "The modified embedded atom method (MEAM) potential v002", + "created_on": "2024-03-25 04:33:32.122202" + }, + "content-origin": "LAMMPS package 22-Sep-2017", + "content-other-locations": "https://openkim.org/id/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for a better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid the formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.", + "developer": [ + "d347a059-e9f7-4d79-984f-35a0cef59e70", + "1d6f38b4-22a9-4ec9-b00d-a164faddb5d1", + "f4be9acd-d607-496c-852a-789b0f31a02e", + "6f3ea8df-d324-4d28-b691-30ab97b958ee", + "fc94aa47-3bf9-4fef-9173-f436a3a30fba", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "01651569-b149-47a9-955b-0d8bd346069f", + "05936d64-2312-402a-9873-5b6799e9f6db" + ], + "doi": "10.25950/8d75422b", + "domain": "openkim.org", + "executables": [], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "model-driver": "MEAM_LAMMPS__MD_249792265679_002", + "potential-type": "meam", + "publication-year": "2023", + "source-citations": [ + { + "author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. J. and Moitra, A. and Baskes, M. I.", + "doi": "10.1103/PhysRevB.85.245102", + "journal": "Phys. Rev. B", + "month": "Jun", + "note": "", + "number": "", + "pages": "245102", + "recordkey": "MO_262519520678_002a", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys", + "volume": "85", + "year": "2012" + } + ], + "species": [ + "Al", + "Si", + "Mg", + "Cu", + "Fe" + ], + "title": "MEAM potential for Al-Si-Mg-Cu-Fe alloys developed by Jelinek et al. (2012) v002", + "created_on": "2024-03-25 04:33:34.592153" + }, + "test": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "model": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "domain": "openkim.org", + "test-result-id": "TE_689904280697_004-and-MO_262519520678_002-1711342261-tr", + "created_on": "2024-03-25 04:53:03.136976" + }, + "created_on": "2024-03-25 04:53:03.136976", + "inserted_on": "2024-03-25 04:53:04.061623", + "latest": true + }, + { + "_id": { + "$oid": "66010330e6cd456bd11016d8" + }, + "property-id": "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt", + "instance-id": { + "$numberInt": "3" + }, + "short-name": { + "source-value": [ + "fcc" + ] + }, + "species": { + "source-value": [ + "Cu" + ] + }, + "a": { + "source-value": { + "$numberDouble": "3.6200000196695328" + }, + "source-unit": "angstrom", + "si-unit": "m", + "si-value": { + "$numberDouble": "3.620000019669533e-10" + } + 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"$numberInt": "4" + }, + "shortcode": "TD_955413365818", + "kimcode": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "path": "td/SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "approved": true, + "_id": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "makeable": true, + "driver": true, + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Calculates the surface energy of several high symmetry surfaces and produces a broken-bond model fit. In latex form, the fit equations are given by:\n\nE_{FCC} (\u000bec{n}) = p_1 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c\n\nE_{BCC} (\u000bec{n}) = p_1 (6 \\left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.\n\nIn Python, these two fits take the following form:\n\ndef BrokenBondFCC(params, index):\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]\n\ndef BrokenBondBCC(params, x, y, z):\n\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]", + "developer": [ + "8f8225b4-8b9c-439d-879d-45ee35db5757" + ], + "doi": "10.25950/6c43a4e6", + "domain": "openkim.org", + "executables": [ + "runner", + "test_template/runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "properties": [ + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal" + ], + "publication-year": "2019", + "simulator-name": "ase", + "title": "High-symmetry surface energies in cubic lattices and broken bond model v004", + "created_on": "2024-03-25 04:36:42.948599" + }, + "dependencies": [ + "TE_387272513402" + ], + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Computes the formation energy of several high-symmetry surfaces in fcc Cu and uses them to fit a broken-bond model", + "disclaimer": "Computer-generated", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "matching-models": [ + "standard-models" + ], + "publication-year": "2019", + "species": [ + "Cu" + ], + "test-driver": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "title": "Broken-bond fit of high-symmetry surface energies in fcc Cu v004", + "created_on": "2024-03-25 04:36:44.298609" + }, + "subject": { + "extended-id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "short-id": "MO_262519520678_002", + "kimid-prefix": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "mo", + "kimid-number": "262519520678", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "mo", + "kimnum": "262519520678", + "version": { + "$numberInt": "2" + }, + "shortcode": "MO_262519520678", + "kimcode": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "path": "mo/MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "approved": true, + "_id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "makeable": true, + "subject": true, + "driver": { + "extended-id": "MEAM_LAMMPS__MD_249792265679_002", + "short-id": "MD_249792265679_002", + "kimid-prefix": "MEAM_LAMMPS", + "kimid-typecode": "md", + "kimid-number": "249792265679", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS", + "type": "md", + "kimnum": "249792265679", + "version": { + "$numberInt": "2" + }, + "shortcode": "MD_249792265679", + "kimcode": "MEAM_LAMMPS__MD_249792265679_002", + "path": "md/MEAM_LAMMPS__MD_249792265679_002", + "approved": true, + "_id": "MEAM_LAMMPS__MD_249792265679_002", + "makeable": true, + "driver": true, + "content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)", + "developer": [ + "553f9aa4-98a2-477b-852f-a65cd9e1ace3", + "05936d64-2312-402a-9873-5b6799e9f6db", + "6ee0e203-4072-42b5-97a0-cf937edf5de8", + "d5c826b2-1048-431c-bab6-0347f1c80c45", + "98b95738-bd12-4464-9ed8-862e8be644e9", + "f15f5ddf-8896-4f23-a4de-d96898caab64", + "c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e", + "57339548-c8c4-4b8b-a24b-6cecf2787096", + "8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2", + "d08eaec4-2289-4e6a-9fc7-c28d98c4156f", + "cce68d90-29c8-48fa-a6fd-f806fa6d0f76", + "a00983fc-9660-4769-82b0-5b90133a74be" + ], + "doi": "10.25950/ee5eba52", + "domain": "openkim.org", + "executables": [], + "implementer": [ + "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "a8c5e51f-f163-4842-b527-9ac69c3d33e2", + "0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4", + "27a42ac6-f00e-42a8-a1d3-54851ab2d08d", + "d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b", + "44969c60-361d-4f11-87b8-6a5e35597d34", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "e632a391-ea42-4bf6-8737-e71c296a067a" + ], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "publication-year": "2023", + "simulator-potential-compatibility": [ + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/spline" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/sw/spline" + } + ], + "source-citations": [ + { + "author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.", + "doi": "10.1103/PhysRevB.40.6085", + "journal": "Phys. Rev. B", + "pages": "6085--6100", + "recordkey": "MD_249792265679_002a", + "recordtype": "article", + "title": "Semiempirical modified embedded-atom potentials for silicon and germanium", + "volume": "40", + "year": "1989" + }, + { + "author": "Baskes, M.I.", + "doi": "10.1103/PhysRevB.46.2727", + "journal": "Phys. Rev. B", + "pages": "2727--2742", + "recordkey": "MD_249792265679_002b", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded-atom potentials for cubic materials and impurities", + "volume": "46", + "year": "1992" + }, + { + "author": "Lee, B.J. and Baskes, M.I.", + "doi": "10.1103/PhysRevB.62.8564", + "journal": "Phys. Rev. B", + "pages": "8564--8567", + "recordkey": "MD_249792265679_002c", + "recordtype": "article", + "title": "Second nearest-neighbor modified embedded-atom-method potential", + "volume": "62", + "year": "2000" + }, + { + "author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.", + "doi": "10.1088/0965-0393/8/6/305", + "journal": "Model. Simul. Mat. Sci. Eng", + "pages": "825--841", + "recordkey": "MD_249792265679_002d", + "recordtype": "article", + "title": "Highly optimized empirical potential model of silicon", + "volume": "8", + "year": "2000" + } + ], + "title": "The modified embedded atom method (MEAM) potential v002", + "created_on": "2024-03-25 04:33:32.122202" + }, + "content-origin": "LAMMPS package 22-Sep-2017", + "content-other-locations": "https://openkim.org/id/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for a better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid the formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.", + "developer": [ + "d347a059-e9f7-4d79-984f-35a0cef59e70", + "1d6f38b4-22a9-4ec9-b00d-a164faddb5d1", + "f4be9acd-d607-496c-852a-789b0f31a02e", + "6f3ea8df-d324-4d28-b691-30ab97b958ee", + "fc94aa47-3bf9-4fef-9173-f436a3a30fba", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "01651569-b149-47a9-955b-0d8bd346069f", + "05936d64-2312-402a-9873-5b6799e9f6db" + ], + "doi": "10.25950/8d75422b", + "domain": "openkim.org", + "executables": [], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "model-driver": "MEAM_LAMMPS__MD_249792265679_002", + "potential-type": "meam", + "publication-year": "2023", + "source-citations": [ + { + "author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. J. and Moitra, A. and Baskes, M. I.", + "doi": "10.1103/PhysRevB.85.245102", + "journal": "Phys. Rev. B", + "month": "Jun", + "note": "", + "number": "", + "pages": "245102", + "recordkey": "MO_262519520678_002a", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys", + "volume": "85", + "year": "2012" + } + ], + "species": [ + "Al", + "Si", + "Mg", + "Cu", + "Fe" + ], + "title": "MEAM potential for Al-Si-Mg-Cu-Fe alloys developed by Jelinek et al. 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In latex form, the fit equations are given by:\n\nE_{FCC} (\u000bec{n}) = p_1 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c\n\nE_{BCC} (\u000bec{n}) = p_1 (6 \\left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.\n\nIn Python, these two fits take the following form:\n\ndef BrokenBondFCC(params, index):\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]\n\ndef BrokenBondBCC(params, x, y, z):\n\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]", + "developer": [ + "8f8225b4-8b9c-439d-879d-45ee35db5757" + ], + "doi": "10.25950/6c43a4e6", + "domain": "openkim.org", + "executables": [ + "runner", + "test_template/runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "properties": [ + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal" + ], + "publication-year": "2019", + "simulator-name": "ase", + "title": "High-symmetry surface energies in cubic lattices and broken bond model v004", + "created_on": "2024-03-25 04:36:42.948599" + }, + "dependencies": [ + "TE_387272513402" + ], + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Computes the formation energy of several high-symmetry surfaces in fcc Cu and uses them to fit a broken-bond model", + "disclaimer": "Computer-generated", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "matching-models": [ + "standard-models" + ], + "publication-year": "2019", + "species": [ + "Cu" + ], + "test-driver": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "title": "Broken-bond fit of high-symmetry surface energies in fcc Cu v004", + "created_on": "2024-03-25 04:36:44.298609" + }, + "subject": { + "extended-id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "short-id": "MO_262519520678_002", + "kimid-prefix": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "mo", + "kimid-number": "262519520678", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "mo", + "kimnum": "262519520678", + "version": { + "$numberInt": "2" + }, + "shortcode": "MO_262519520678", + "kimcode": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "path": "mo/MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "approved": true, + "_id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "makeable": true, + "subject": true, + "driver": { + "extended-id": "MEAM_LAMMPS__MD_249792265679_002", + "short-id": "MD_249792265679_002", + "kimid-prefix": "MEAM_LAMMPS", + "kimid-typecode": "md", + "kimid-number": "249792265679", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS", + "type": "md", + "kimnum": "249792265679", + "version": { + "$numberInt": "2" + }, + "shortcode": "MD_249792265679", + "kimcode": "MEAM_LAMMPS__MD_249792265679_002", + "path": "md/MEAM_LAMMPS__MD_249792265679_002", + "approved": true, + "_id": "MEAM_LAMMPS__MD_249792265679_002", + "makeable": true, + "driver": true, + "content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)", + "developer": [ + "553f9aa4-98a2-477b-852f-a65cd9e1ace3", + "05936d64-2312-402a-9873-5b6799e9f6db", + "6ee0e203-4072-42b5-97a0-cf937edf5de8", + "d5c826b2-1048-431c-bab6-0347f1c80c45", + "98b95738-bd12-4464-9ed8-862e8be644e9", + "f15f5ddf-8896-4f23-a4de-d96898caab64", + "c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e", + "57339548-c8c4-4b8b-a24b-6cecf2787096", + "8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2", + "d08eaec4-2289-4e6a-9fc7-c28d98c4156f", + "cce68d90-29c8-48fa-a6fd-f806fa6d0f76", + "a00983fc-9660-4769-82b0-5b90133a74be" + ], + "doi": "10.25950/ee5eba52", + "domain": "openkim.org", + "executables": [], + "implementer": [ + "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "a8c5e51f-f163-4842-b527-9ac69c3d33e2", + "0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4", + "27a42ac6-f00e-42a8-a1d3-54851ab2d08d", + "d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b", + "44969c60-361d-4f11-87b8-6a5e35597d34", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "e632a391-ea42-4bf6-8737-e71c296a067a" + ], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "publication-year": "2023", + "simulator-potential-compatibility": [ + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/spline" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/sw/spline" + } + ], + "source-citations": [ + { + "author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.", + "doi": "10.1103/PhysRevB.40.6085", + "journal": "Phys. Rev. B", + "pages": "6085--6100", + "recordkey": "MD_249792265679_002a", + "recordtype": "article", + "title": "Semiempirical modified embedded-atom potentials for silicon and germanium", + "volume": "40", + "year": "1989" + }, + { + "author": "Baskes, M.I.", + "doi": "10.1103/PhysRevB.46.2727", + "journal": "Phys. Rev. B", + "pages": "2727--2742", + "recordkey": "MD_249792265679_002b", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded-atom potentials for cubic materials and impurities", + "volume": "46", + "year": "1992" + }, + { + "author": "Lee, B.J. and Baskes, M.I.", + "doi": "10.1103/PhysRevB.62.8564", + "journal": "Phys. Rev. B", + "pages": "8564--8567", + "recordkey": "MD_249792265679_002c", + "recordtype": "article", + "title": "Second nearest-neighbor modified embedded-atom-method potential", + "volume": "62", + "year": "2000" + }, + { + "author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.", + "doi": "10.1088/0965-0393/8/6/305", + "journal": "Model. Simul. Mat. Sci. Eng", + "pages": "825--841", + "recordkey": "MD_249792265679_002d", + "recordtype": "article", + "title": "Highly optimized empirical potential model of silicon", + "volume": "8", + "year": "2000" + } + ], + "title": "The modified embedded atom method (MEAM) potential v002", + "created_on": "2024-03-25 04:33:32.122202" + }, + "content-origin": "LAMMPS package 22-Sep-2017", + "content-other-locations": "https://openkim.org/id/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for a better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid the formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.", + "developer": [ + "d347a059-e9f7-4d79-984f-35a0cef59e70", + "1d6f38b4-22a9-4ec9-b00d-a164faddb5d1", + "f4be9acd-d607-496c-852a-789b0f31a02e", + "6f3ea8df-d324-4d28-b691-30ab97b958ee", + "fc94aa47-3bf9-4fef-9173-f436a3a30fba", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "01651569-b149-47a9-955b-0d8bd346069f", + "05936d64-2312-402a-9873-5b6799e9f6db" + ], + "doi": "10.25950/8d75422b", + "domain": "openkim.org", + "executables": [], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "model-driver": "MEAM_LAMMPS__MD_249792265679_002", + "potential-type": "meam", + "publication-year": "2023", + "source-citations": [ + { + "author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. J. and Moitra, A. and Baskes, M. I.", + "doi": "10.1103/PhysRevB.85.245102", + "journal": "Phys. Rev. B", + "month": "Jun", + "note": "", + "number": "", + "pages": "245102", + "recordkey": "MO_262519520678_002a", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys", + "volume": "85", + "year": "2012" + } + ], + "species": [ + "Al", + "Si", + "Mg", + "Cu", + "Fe" + ], + "title": "MEAM potential for Al-Si-Mg-Cu-Fe alloys developed by Jelinek et al. 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"te", + "kimid-number": "689904280697", + "kimid-version": "004", + "kimid-version-as-integer": { + "$numberInt": "4" + }, + "name": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu", + "type": "te", + "kimnum": "689904280697", + "version": { + "$numberInt": "4" + }, + "shortcode": "TE_689904280697", + "kimcode": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "path": "te/SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "approved": true, + "_id": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "makeable": true, + "runner": true, + "driver": { + "extended-id": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "short-id": "TD_955413365818_004", + "kimid-prefix": "SurfaceEnergyCubicCrystalBrokenBondFit", + "kimid-typecode": "td", + "kimid-number": "955413365818", + "kimid-version": "004", + "kimid-version-as-integer": { + "$numberInt": "4" + }, + "name": "SurfaceEnergyCubicCrystalBrokenBondFit", + "type": "td", + "kimnum": "955413365818", + "version": { + "$numberInt": "4" + }, + "shortcode": "TD_955413365818", + "kimcode": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "path": "td/SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "approved": true, + "_id": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "makeable": true, + "driver": true, + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Calculates the surface energy of several high symmetry surfaces and produces a broken-bond model fit. In latex form, the fit equations are given by:\n\nE_{FCC} (\u000bec{n}) = p_1 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c\n\nE_{BCC} (\u000bec{n}) = p_1 (6 \\left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.\n\nIn Python, these two fits take the following form:\n\ndef BrokenBondFCC(params, index):\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]\n\ndef BrokenBondBCC(params, x, y, z):\n\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]", + "developer": [ + "8f8225b4-8b9c-439d-879d-45ee35db5757" + ], + "doi": "10.25950/6c43a4e6", + "domain": "openkim.org", + "executables": [ + "runner", + "test_template/runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "properties": [ + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal" + ], + "publication-year": "2019", + "simulator-name": "ase", + "title": "High-symmetry surface energies in cubic lattices and broken bond model v004", + "created_on": "2024-03-25 04:36:42.948599" + }, + "dependencies": [ + "TE_387272513402" + ], + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Computes the formation energy of several high-symmetry surfaces in fcc Cu and uses them to fit a broken-bond model", + "disclaimer": "Computer-generated", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "matching-models": [ + "standard-models" + ], + "publication-year": "2019", + "species": [ + "Cu" + ], + "test-driver": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "title": "Broken-bond fit of high-symmetry surface energies in fcc Cu v004", + "created_on": "2024-03-25 04:36:44.298609" + }, + "subject": { + "extended-id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "short-id": "MO_262519520678_002", + "kimid-prefix": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "mo", + "kimid-number": "262519520678", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "mo", + "kimnum": "262519520678", + "version": { + "$numberInt": "2" + }, + "shortcode": "MO_262519520678", + "kimcode": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "path": "mo/MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "approved": true, + "_id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "makeable": true, + "subject": true, + "driver": { + "extended-id": "MEAM_LAMMPS__MD_249792265679_002", + "short-id": "MD_249792265679_002", + "kimid-prefix": "MEAM_LAMMPS", + "kimid-typecode": "md", + "kimid-number": "249792265679", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS", + "type": "md", + "kimnum": "249792265679", + "version": { + "$numberInt": "2" + }, + "shortcode": "MD_249792265679", + "kimcode": "MEAM_LAMMPS__MD_249792265679_002", + "path": "md/MEAM_LAMMPS__MD_249792265679_002", + "approved": true, + "_id": "MEAM_LAMMPS__MD_249792265679_002", + "makeable": true, + "driver": true, + "content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)", + "developer": [ + "553f9aa4-98a2-477b-852f-a65cd9e1ace3", + "05936d64-2312-402a-9873-5b6799e9f6db", + "6ee0e203-4072-42b5-97a0-cf937edf5de8", + "d5c826b2-1048-431c-bab6-0347f1c80c45", + "98b95738-bd12-4464-9ed8-862e8be644e9", + "f15f5ddf-8896-4f23-a4de-d96898caab64", + "c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e", + "57339548-c8c4-4b8b-a24b-6cecf2787096", + "8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2", + "d08eaec4-2289-4e6a-9fc7-c28d98c4156f", + "cce68d90-29c8-48fa-a6fd-f806fa6d0f76", + "a00983fc-9660-4769-82b0-5b90133a74be" + ], + "doi": "10.25950/ee5eba52", + "domain": "openkim.org", + "executables": [], + "implementer": [ + "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "a8c5e51f-f163-4842-b527-9ac69c3d33e2", + "0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4", + "27a42ac6-f00e-42a8-a1d3-54851ab2d08d", + "d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b", + "44969c60-361d-4f11-87b8-6a5e35597d34", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "e632a391-ea42-4bf6-8737-e71c296a067a" + ], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "publication-year": "2023", + "simulator-potential-compatibility": [ + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/spline" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/sw/spline" + } + ], + "source-citations": [ + { + "author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.", + "doi": "10.1103/PhysRevB.40.6085", + "journal": "Phys. Rev. B", + "pages": "6085--6100", + "recordkey": "MD_249792265679_002a", + "recordtype": "article", + "title": "Semiempirical modified embedded-atom potentials for silicon and germanium", + "volume": "40", + "year": "1989" + }, + { + "author": "Baskes, M.I.", + "doi": "10.1103/PhysRevB.46.2727", + "journal": "Phys. Rev. B", + "pages": "2727--2742", + "recordkey": "MD_249792265679_002b", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded-atom potentials for cubic materials and impurities", + "volume": "46", + "year": "1992" + }, + { + "author": "Lee, B.J. and Baskes, M.I.", + "doi": "10.1103/PhysRevB.62.8564", + "journal": "Phys. Rev. B", + "pages": "8564--8567", + "recordkey": "MD_249792265679_002c", + "recordtype": "article", + "title": "Second nearest-neighbor modified embedded-atom-method potential", + "volume": "62", + "year": "2000" + }, + { + "author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.", + "doi": "10.1088/0965-0393/8/6/305", + "journal": "Model. Simul. Mat. Sci. Eng", + "pages": "825--841", + "recordkey": "MD_249792265679_002d", + "recordtype": "article", + "title": "Highly optimized empirical potential model of silicon", + "volume": "8", + "year": "2000" + } + ], + "title": "The modified embedded atom method (MEAM) potential v002", + "created_on": "2024-03-25 04:33:32.122202" + }, + "content-origin": "LAMMPS package 22-Sep-2017", + "content-other-locations": "https://openkim.org/id/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for a better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid the formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.", + "developer": [ + "d347a059-e9f7-4d79-984f-35a0cef59e70", + "1d6f38b4-22a9-4ec9-b00d-a164faddb5d1", + "f4be9acd-d607-496c-852a-789b0f31a02e", + "6f3ea8df-d324-4d28-b691-30ab97b958ee", + "fc94aa47-3bf9-4fef-9173-f436a3a30fba", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "01651569-b149-47a9-955b-0d8bd346069f", + "05936d64-2312-402a-9873-5b6799e9f6db" + ], + "doi": "10.25950/8d75422b", + "domain": "openkim.org", + "executables": [], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "model-driver": "MEAM_LAMMPS__MD_249792265679_002", + "potential-type": "meam", + "publication-year": "2023", + "source-citations": [ + { + "author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. J. and Moitra, A. and Baskes, M. I.", + "doi": "10.1103/PhysRevB.85.245102", + "journal": "Phys. Rev. B", + "month": "Jun", + "note": "", + "number": "", + "pages": "245102", + "recordkey": "MO_262519520678_002a", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys", + "volume": "85", + "year": "2012" + } + ], + "species": [ + "Al", + "Si", + "Mg", + "Cu", + "Fe" + ], + "title": "MEAM potential for Al-Si-Mg-Cu-Fe alloys developed by Jelinek et al. (2012) v002", + "created_on": "2024-03-25 04:33:34.592153" + }, + "test": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "model": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "domain": "openkim.org", + "test-result-id": "TE_689904280697_004-and-MO_262519520678_002-1711342261-tr", + "created_on": "2024-03-25 04:53:03.136976" + }, + "created_on": "2024-03-25 04:53:03.136976", + "inserted_on": "2024-03-25 04:53:04.913639", + "latest": true + }, + { + "_id": { + "$oid": "66010331e6cd456bd11016db" + }, + "property-id": "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal", + "instance-id": { + "$numberInt": "6" + }, + "short-name": { + "source-value": [ + "fcc" + ] + }, + "species": { + "source-value": [ + "Cu" + ] + }, + "a": { + "source-value": { + "$numberDouble": "3.6200000196695328" + }, + "source-unit": "angstrom", + "si-unit": "m", + "si-value": { + "$numberDouble": "3.620000019669533e-10" + } + }, + "space-group": { + "source-value": "Fm-3m" + }, + "cauchy-stress": { + "source-value": [ + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + } + ], + "source-unit": "GPa", + "si-unit": "kg / m s^2", + "si-value": [ + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + } + ] + }, + "basis-atom-coordinates": { + "source-value": [ + [ + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + } + ], + [ + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.5" + }, + { + "$numberDouble": "0.5" + } + ], + [ + { + "$numberDouble": "0.5" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.5" + } + ], + [ + { + "$numberDouble": "0.5" + }, + { + "$numberDouble": "0.5" + }, + { + "$numberDouble": "0.0" + } + ] + ] + }, + "miller-indices": { + "source-value": [ + { + "$numberInt": "1" + }, + { + "$numberInt": "1" + }, + { + "$numberInt": "1" + } + ] + }, + "ideal-surface-energy": { + "source-value": { + "$numberDouble": "0.08805699860406369" + }, + "source-unit": "eV/angstrom^2", + "si-unit": "kg / s^2", + "si-value": { + "$numberDouble": "1.410828656236014" + } + }, + "meta": { + "uuid": "TE_689904280697_004-and-MO_262519520678_002-1711342261-tr", + "path": "tr/TE_689904280697_004-and-MO_262519520678_002-1711342261-tr", + "type": "tr", + "_id": "TE_689904280697_004-and-MO_262519520678_002-1711342261-tr", + "runner": { + "extended-id": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "short-id": "TE_689904280697_004", + "kimid-prefix": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu", + "kimid-typecode": "te", + "kimid-number": "689904280697", + "kimid-version": "004", + "kimid-version-as-integer": { + "$numberInt": "4" + }, + "name": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu", + "type": "te", + "kimnum": "689904280697", + "version": { + "$numberInt": "4" + }, + "shortcode": "TE_689904280697", + "kimcode": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "path": "te/SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "approved": true, + "_id": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "makeable": true, + "runner": true, + "driver": { + "extended-id": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "short-id": "TD_955413365818_004", + "kimid-prefix": "SurfaceEnergyCubicCrystalBrokenBondFit", + "kimid-typecode": "td", + "kimid-number": "955413365818", + "kimid-version": "004", + "kimid-version-as-integer": { + "$numberInt": "4" + }, + "name": "SurfaceEnergyCubicCrystalBrokenBondFit", + "type": "td", + "kimnum": "955413365818", + "version": { + "$numberInt": "4" + }, + "shortcode": "TD_955413365818", + "kimcode": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "path": "td/SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "approved": true, + "_id": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "makeable": true, + "driver": true, + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Calculates the surface energy of several high symmetry surfaces and produces a broken-bond model fit. In latex form, the fit equations are given by:\n\nE_{FCC} (\u000bec{n}) = p_1 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c\n\nE_{BCC} (\u000bec{n}) = p_1 (6 \\left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.\n\nIn Python, these two fits take the following form:\n\ndef BrokenBondFCC(params, index):\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]\n\ndef BrokenBondBCC(params, x, y, z):\n\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]", + "developer": [ + "8f8225b4-8b9c-439d-879d-45ee35db5757" + ], + "doi": "10.25950/6c43a4e6", + "domain": "openkim.org", + "executables": [ + "runner", + "test_template/runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "properties": [ + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal" + ], + "publication-year": "2019", + "simulator-name": "ase", + "title": "High-symmetry surface energies in cubic lattices and broken bond model v004", + "created_on": "2024-03-25 04:36:42.948599" + }, + "dependencies": [ + "TE_387272513402" + ], + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Computes the formation energy of several high-symmetry surfaces in fcc Cu and uses them to fit a broken-bond model", + "disclaimer": "Computer-generated", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "matching-models": [ + "standard-models" + ], + "publication-year": "2019", + "species": [ + "Cu" + ], + "test-driver": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "title": "Broken-bond fit of high-symmetry surface energies in fcc Cu v004", + "created_on": "2024-03-25 04:36:44.298609" + }, + "subject": { + "extended-id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "short-id": "MO_262519520678_002", + "kimid-prefix": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "mo", + "kimid-number": "262519520678", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "mo", + "kimnum": "262519520678", + "version": { + "$numberInt": "2" + }, + "shortcode": "MO_262519520678", + "kimcode": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "path": "mo/MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "approved": true, + "_id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "makeable": true, + "subject": true, + "driver": { + "extended-id": "MEAM_LAMMPS__MD_249792265679_002", + "short-id": "MD_249792265679_002", + "kimid-prefix": "MEAM_LAMMPS", + "kimid-typecode": "md", + "kimid-number": "249792265679", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS", + "type": "md", + "kimnum": "249792265679", + "version": { + "$numberInt": "2" + }, + "shortcode": "MD_249792265679", + "kimcode": "MEAM_LAMMPS__MD_249792265679_002", + "path": "md/MEAM_LAMMPS__MD_249792265679_002", + "approved": true, + "_id": "MEAM_LAMMPS__MD_249792265679_002", + "makeable": true, + "driver": true, + "content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)", + "developer": [ + "553f9aa4-98a2-477b-852f-a65cd9e1ace3", + "05936d64-2312-402a-9873-5b6799e9f6db", + "6ee0e203-4072-42b5-97a0-cf937edf5de8", + "d5c826b2-1048-431c-bab6-0347f1c80c45", + "98b95738-bd12-4464-9ed8-862e8be644e9", + "f15f5ddf-8896-4f23-a4de-d96898caab64", + "c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e", + "57339548-c8c4-4b8b-a24b-6cecf2787096", + "8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2", + "d08eaec4-2289-4e6a-9fc7-c28d98c4156f", + "cce68d90-29c8-48fa-a6fd-f806fa6d0f76", + "a00983fc-9660-4769-82b0-5b90133a74be" + ], + "doi": "10.25950/ee5eba52", + "domain": "openkim.org", + "executables": [], + "implementer": [ + "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "a8c5e51f-f163-4842-b527-9ac69c3d33e2", + "0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4", + "27a42ac6-f00e-42a8-a1d3-54851ab2d08d", + "d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b", + "44969c60-361d-4f11-87b8-6a5e35597d34", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "e632a391-ea42-4bf6-8737-e71c296a067a" + ], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "publication-year": "2023", + "simulator-potential-compatibility": [ + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/spline" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/sw/spline" + } + ], + "source-citations": [ + { + "author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.", + "doi": "10.1103/PhysRevB.40.6085", + "journal": "Phys. Rev. B", + "pages": "6085--6100", + "recordkey": "MD_249792265679_002a", + "recordtype": "article", + "title": "Semiempirical modified embedded-atom potentials for silicon and germanium", + "volume": "40", + "year": "1989" + }, + { + "author": "Baskes, M.I.", + "doi": "10.1103/PhysRevB.46.2727", + "journal": "Phys. Rev. B", + "pages": "2727--2742", + "recordkey": "MD_249792265679_002b", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded-atom potentials for cubic materials and impurities", + "volume": "46", + "year": "1992" + }, + { + "author": "Lee, B.J. and Baskes, M.I.", + "doi": "10.1103/PhysRevB.62.8564", + "journal": "Phys. Rev. B", + "pages": "8564--8567", + "recordkey": "MD_249792265679_002c", + "recordtype": "article", + "title": "Second nearest-neighbor modified embedded-atom-method potential", + "volume": "62", + "year": "2000" + }, + { + "author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.", + "doi": "10.1088/0965-0393/8/6/305", + "journal": "Model. Simul. Mat. Sci. Eng", + "pages": "825--841", + "recordkey": "MD_249792265679_002d", + "recordtype": "article", + "title": "Highly optimized empirical potential model of silicon", + "volume": "8", + "year": "2000" + } + ], + "title": "The modified embedded atom method (MEAM) potential v002", + "created_on": "2024-03-25 04:33:32.122202" + }, + "content-origin": "LAMMPS package 22-Sep-2017", + "content-other-locations": "https://openkim.org/id/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for a better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid the formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.", + "developer": [ + "d347a059-e9f7-4d79-984f-35a0cef59e70", + "1d6f38b4-22a9-4ec9-b00d-a164faddb5d1", + "f4be9acd-d607-496c-852a-789b0f31a02e", + "6f3ea8df-d324-4d28-b691-30ab97b958ee", + "fc94aa47-3bf9-4fef-9173-f436a3a30fba", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "01651569-b149-47a9-955b-0d8bd346069f", + "05936d64-2312-402a-9873-5b6799e9f6db" + ], + "doi": "10.25950/8d75422b", + "domain": "openkim.org", + "executables": [], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "model-driver": "MEAM_LAMMPS__MD_249792265679_002", + "potential-type": "meam", + "publication-year": "2023", + "source-citations": [ + { + "author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. J. and Moitra, A. and Baskes, M. I.", + "doi": "10.1103/PhysRevB.85.245102", + "journal": "Phys. Rev. B", + "month": "Jun", + "note": "", + "number": "", + "pages": "245102", + "recordkey": "MO_262519520678_002a", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys", + "volume": "85", + "year": "2012" + } + ], + "species": [ + "Al", + "Si", + "Mg", + "Cu", + "Fe" + ], + "title": "MEAM potential for Al-Si-Mg-Cu-Fe alloys developed by Jelinek et al. (2012) v002", + "created_on": "2024-03-25 04:33:34.592153" + }, + "test": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "model": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "domain": "openkim.org", + "test-result-id": "TE_689904280697_004-and-MO_262519520678_002-1711342261-tr", + "created_on": "2024-03-25 04:53:03.136976" + }, + "created_on": "2024-03-25 04:53:03.136976", + "inserted_on": "2024-03-25 04:53:05.254281", + "latest": true + }, + { + "_id": { + "$oid": "66010331e6cd456bd11016dc" + }, + "property-id": "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal", + "instance-id": { + "$numberInt": "7" + }, + "short-name": { + "source-value": [ + "fcc" + ] + }, + "species": { + "source-value": [ + "Cu" + ] + }, + "a": { + "source-value": { + "$numberDouble": "3.6200000196695328" + }, + "source-unit": "angstrom", + "si-unit": "m", + "si-value": { + "$numberDouble": "3.620000019669533e-10" + } + }, + "space-group": { + "source-value": "Fm-3m" + }, + "cauchy-stress": { + "source-value": [ + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + } + ], + "source-unit": "GPa", + "si-unit": "kg / m s^2", + "si-value": [ + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + } + ] + }, + "basis-atom-coordinates": { + "source-value": [ + [ + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + } + ], + [ + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.5" + }, + { + "$numberDouble": "0.5" + } + ], + [ + { + "$numberDouble": "0.5" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.5" + } + ], + [ + { + "$numberDouble": "0.5" + }, + { + "$numberDouble": "0.5" + }, + { + "$numberDouble": "0.0" + } + ] + ] + }, + "miller-indices": { + "source-value": [ + { + "$numberInt": "1" + }, + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + } + ] + }, + "ideal-surface-energy": { + "source-value": { + "$numberDouble": "0.10322071652335174" + }, + "source-unit": "eV/angstrom^2", + "si-unit": "kg / s^2", + "si-value": { + "$numberDouble": "1.653778201584519" + } + }, + "meta": { + "uuid": "TE_689904280697_004-and-MO_262519520678_002-1711342261-tr", + "path": "tr/TE_689904280697_004-and-MO_262519520678_002-1711342261-tr", + "type": "tr", + "_id": "TE_689904280697_004-and-MO_262519520678_002-1711342261-tr", + "runner": { + "extended-id": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "short-id": "TE_689904280697_004", + "kimid-prefix": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu", + "kimid-typecode": "te", + "kimid-number": "689904280697", + "kimid-version": "004", + "kimid-version-as-integer": { + "$numberInt": "4" + }, + "name": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu", + "type": "te", + "kimnum": "689904280697", + "version": { + "$numberInt": "4" + }, + "shortcode": "TE_689904280697", + "kimcode": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "path": "te/SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "approved": true, + "_id": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "makeable": true, + "runner": true, + "driver": { + "extended-id": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "short-id": "TD_955413365818_004", + "kimid-prefix": "SurfaceEnergyCubicCrystalBrokenBondFit", + "kimid-typecode": "td", + "kimid-number": "955413365818", + "kimid-version": "004", + "kimid-version-as-integer": { + "$numberInt": "4" + }, + "name": "SurfaceEnergyCubicCrystalBrokenBondFit", + "type": "td", + "kimnum": "955413365818", + "version": { + "$numberInt": "4" + }, + "shortcode": "TD_955413365818", + "kimcode": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "path": "td/SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "approved": true, + "_id": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "makeable": true, + "driver": true, + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Calculates the surface energy of several high symmetry surfaces and produces a broken-bond model fit. In latex form, the fit equations are given by:\n\nE_{FCC} (\u000bec{n}) = p_1 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c\n\nE_{BCC} (\u000bec{n}) = p_1 (6 \\left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.\n\nIn Python, these two fits take the following form:\n\ndef BrokenBondFCC(params, index):\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]\n\ndef BrokenBondBCC(params, x, y, z):\n\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]", + "developer": [ + "8f8225b4-8b9c-439d-879d-45ee35db5757" + ], + "doi": "10.25950/6c43a4e6", + "domain": "openkim.org", + "executables": [ + "runner", + "test_template/runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "properties": [ + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal" + ], + "publication-year": "2019", + "simulator-name": "ase", + "title": "High-symmetry surface energies in cubic lattices and broken bond model v004", + "created_on": "2024-03-25 04:36:42.948599" + }, + "dependencies": [ + "TE_387272513402" + ], + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Computes the formation energy of several high-symmetry surfaces in fcc Cu and uses them to fit a broken-bond model", + "disclaimer": "Computer-generated", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "matching-models": [ + "standard-models" + ], + "publication-year": "2019", + "species": [ + "Cu" + ], + "test-driver": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "title": "Broken-bond fit of high-symmetry surface energies in fcc Cu v004", + "created_on": "2024-03-25 04:36:44.298609" + }, + "subject": { + "extended-id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "short-id": "MO_262519520678_002", + "kimid-prefix": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "mo", + "kimid-number": "262519520678", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "mo", + "kimnum": "262519520678", + "version": { + "$numberInt": "2" + }, + "shortcode": "MO_262519520678", + "kimcode": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "path": "mo/MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "approved": true, + "_id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "makeable": true, + "subject": true, + "driver": { + "extended-id": "MEAM_LAMMPS__MD_249792265679_002", + "short-id": "MD_249792265679_002", + "kimid-prefix": "MEAM_LAMMPS", + "kimid-typecode": "md", + "kimid-number": "249792265679", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS", + "type": "md", + "kimnum": "249792265679", + "version": { + "$numberInt": "2" + }, + "shortcode": "MD_249792265679", + "kimcode": "MEAM_LAMMPS__MD_249792265679_002", + "path": "md/MEAM_LAMMPS__MD_249792265679_002", + "approved": true, + "_id": "MEAM_LAMMPS__MD_249792265679_002", + "makeable": true, + "driver": true, + "content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)", + "developer": [ + "553f9aa4-98a2-477b-852f-a65cd9e1ace3", + "05936d64-2312-402a-9873-5b6799e9f6db", + "6ee0e203-4072-42b5-97a0-cf937edf5de8", + "d5c826b2-1048-431c-bab6-0347f1c80c45", + "98b95738-bd12-4464-9ed8-862e8be644e9", + "f15f5ddf-8896-4f23-a4de-d96898caab64", + "c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e", + "57339548-c8c4-4b8b-a24b-6cecf2787096", + "8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2", + "d08eaec4-2289-4e6a-9fc7-c28d98c4156f", + "cce68d90-29c8-48fa-a6fd-f806fa6d0f76", + "a00983fc-9660-4769-82b0-5b90133a74be" + ], + "doi": "10.25950/ee5eba52", + "domain": "openkim.org", + "executables": [], + "implementer": [ + "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "a8c5e51f-f163-4842-b527-9ac69c3d33e2", + "0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4", + "27a42ac6-f00e-42a8-a1d3-54851ab2d08d", + "d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b", + "44969c60-361d-4f11-87b8-6a5e35597d34", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "e632a391-ea42-4bf6-8737-e71c296a067a" + ], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "publication-year": "2023", + "simulator-potential-compatibility": [ + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/spline" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/sw/spline" + } + ], + "source-citations": [ + { + "author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.", + "doi": "10.1103/PhysRevB.40.6085", + "journal": "Phys. Rev. B", + "pages": "6085--6100", + "recordkey": "MD_249792265679_002a", + "recordtype": "article", + "title": "Semiempirical modified embedded-atom potentials for silicon and germanium", + "volume": "40", + "year": "1989" + }, + { + "author": "Baskes, M.I.", + "doi": "10.1103/PhysRevB.46.2727", + "journal": "Phys. Rev. B", + "pages": "2727--2742", + "recordkey": "MD_249792265679_002b", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded-atom potentials for cubic materials and impurities", + "volume": "46", + "year": "1992" + }, + { + "author": "Lee, B.J. and Baskes, M.I.", + "doi": "10.1103/PhysRevB.62.8564", + "journal": "Phys. Rev. B", + "pages": "8564--8567", + "recordkey": "MD_249792265679_002c", + "recordtype": "article", + "title": "Second nearest-neighbor modified embedded-atom-method potential", + "volume": "62", + "year": "2000" + }, + { + "author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.", + "doi": "10.1088/0965-0393/8/6/305", + "journal": "Model. Simul. Mat. Sci. Eng", + "pages": "825--841", + "recordkey": "MD_249792265679_002d", + "recordtype": "article", + "title": "Highly optimized empirical potential model of silicon", + "volume": "8", + "year": "2000" + } + ], + "title": "The modified embedded atom method (MEAM) potential v002", + "created_on": "2024-03-25 04:33:32.122202" + }, + "content-origin": "LAMMPS package 22-Sep-2017", + "content-other-locations": "https://openkim.org/id/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for a better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid the formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.", + "developer": [ + "d347a059-e9f7-4d79-984f-35a0cef59e70", + "1d6f38b4-22a9-4ec9-b00d-a164faddb5d1", + "f4be9acd-d607-496c-852a-789b0f31a02e", + "6f3ea8df-d324-4d28-b691-30ab97b958ee", + "fc94aa47-3bf9-4fef-9173-f436a3a30fba", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "01651569-b149-47a9-955b-0d8bd346069f", + "05936d64-2312-402a-9873-5b6799e9f6db" + ], + "doi": "10.25950/8d75422b", + "domain": "openkim.org", + "executables": [], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "model-driver": "MEAM_LAMMPS__MD_249792265679_002", + "potential-type": "meam", + "publication-year": "2023", + "source-citations": [ + { + "author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. J. and Moitra, A. and Baskes, M. I.", + "doi": "10.1103/PhysRevB.85.245102", + "journal": "Phys. Rev. B", + "month": "Jun", + "note": "", + "number": "", + "pages": "245102", + "recordkey": "MO_262519520678_002a", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys", + "volume": "85", + "year": "2012" + } + ], + "species": [ + "Al", + "Si", + "Mg", + "Cu", + "Fe" + ], + "title": "MEAM potential for Al-Si-Mg-Cu-Fe alloys developed by Jelinek et al. (2012) v002", + "created_on": "2024-03-25 04:33:34.592153" + }, + "test": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "model": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "domain": "openkim.org", + "test-result-id": "TE_689904280697_004-and-MO_262519520678_002-1711342261-tr", + "created_on": "2024-03-25 04:53:03.136976" + }, + "created_on": "2024-03-25 04:53:03.136976", + "inserted_on": "2024-03-25 04:53:05.611102", + "latest": true + }, + { + "_id": { + "$oid": "66010332e6cd456bd11016dd" + }, + "property-id": "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal", + "instance-id": { + "$numberInt": "8" + }, + "short-name": { + "source-value": [ + "fcc" + ] + }, + "species": { + "source-value": [ + "Cu" + ] + }, + "a": { + "source-value": { + "$numberDouble": "3.6200000196695328" + }, + "source-unit": "angstrom", + "si-unit": "m", + "si-value": { + "$numberDouble": "3.620000019669533e-10" + } + }, + "space-group": { + "source-value": "Fm-3m" + }, + "cauchy-stress": { + "source-value": [ + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + } + ], + "source-unit": "GPa", + "si-unit": "kg / m s^2", + "si-value": [ + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + } + ] + }, + "basis-atom-coordinates": { + "source-value": [ + [ + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + } + ], + [ + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.5" + }, + { + "$numberDouble": "0.5" + } + ], + [ + { + "$numberDouble": "0.5" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.5" + } + ], + [ + { + "$numberDouble": "0.5" + }, + { + "$numberDouble": "0.5" + }, + { + "$numberDouble": "0.0" + } + ] + ] + }, + "miller-indices": { + "source-value": [ + { + "$numberInt": "1" + }, + { + "$numberInt": "2" + }, + { + "$numberInt": "1" + } + ] + }, + "ideal-surface-energy": { + "source-value": { + "$numberDouble": "0.10075711295987945" + }, + "source-unit": "eV/angstrom^2", + "si-unit": "kg / s^2", + "si-value": { + "$numberDouble": "1.614306920936174" + } + }, + "meta": { + "uuid": "TE_689904280697_004-and-MO_262519520678_002-1711342261-tr", + "path": "tr/TE_689904280697_004-and-MO_262519520678_002-1711342261-tr", + "type": "tr", + "_id": "TE_689904280697_004-and-MO_262519520678_002-1711342261-tr", + "runner": { + "extended-id": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "short-id": "TE_689904280697_004", + "kimid-prefix": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu", + "kimid-typecode": "te", + "kimid-number": "689904280697", + "kimid-version": "004", + "kimid-version-as-integer": { + "$numberInt": "4" + }, + "name": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu", + "type": "te", + "kimnum": "689904280697", + "version": { + "$numberInt": "4" + }, + "shortcode": "TE_689904280697", + "kimcode": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "path": "te/SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "approved": true, + "_id": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "makeable": true, + "runner": true, + "driver": { + "extended-id": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "short-id": "TD_955413365818_004", + "kimid-prefix": "SurfaceEnergyCubicCrystalBrokenBondFit", + "kimid-typecode": "td", + "kimid-number": "955413365818", + "kimid-version": "004", + "kimid-version-as-integer": { + "$numberInt": "4" + }, + "name": "SurfaceEnergyCubicCrystalBrokenBondFit", + "type": "td", + "kimnum": "955413365818", + "version": { + "$numberInt": "4" + }, + "shortcode": "TD_955413365818", + "kimcode": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "path": "td/SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "approved": true, + "_id": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "makeable": true, + "driver": true, + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Calculates the surface energy of several high symmetry surfaces and produces a broken-bond model fit. In latex form, the fit equations are given by:\n\nE_{FCC} (\u000bec{n}) = p_1 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c\n\nE_{BCC} (\u000bec{n}) = p_1 (6 \\left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.\n\nIn Python, these two fits take the following form:\n\ndef BrokenBondFCC(params, index):\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]\n\ndef BrokenBondBCC(params, x, y, z):\n\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]", + "developer": [ + "8f8225b4-8b9c-439d-879d-45ee35db5757" + ], + "doi": "10.25950/6c43a4e6", + "domain": "openkim.org", + "executables": [ + "runner", + "test_template/runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "properties": [ + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal" + ], + "publication-year": "2019", + "simulator-name": "ase", + "title": "High-symmetry surface energies in cubic lattices and broken bond model v004", + "created_on": "2024-03-25 04:36:42.948599" + }, + "dependencies": [ + "TE_387272513402" + ], + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Computes the formation energy of several high-symmetry surfaces in fcc Cu and uses them to fit a broken-bond model", + "disclaimer": "Computer-generated", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "matching-models": [ + "standard-models" + ], + "publication-year": "2019", + "species": [ + "Cu" + ], + "test-driver": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "title": "Broken-bond fit of high-symmetry surface energies in fcc Cu v004", + "created_on": "2024-03-25 04:36:44.298609" + }, + "subject": { + "extended-id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "short-id": "MO_262519520678_002", + "kimid-prefix": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "mo", + "kimid-number": "262519520678", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "mo", + "kimnum": "262519520678", + "version": { + "$numberInt": "2" + }, + "shortcode": "MO_262519520678", + "kimcode": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "path": "mo/MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "approved": true, + "_id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "makeable": true, + "subject": true, + "driver": { + "extended-id": "MEAM_LAMMPS__MD_249792265679_002", + "short-id": "MD_249792265679_002", + "kimid-prefix": "MEAM_LAMMPS", + "kimid-typecode": "md", + "kimid-number": "249792265679", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS", + "type": "md", + "kimnum": "249792265679", + "version": { + "$numberInt": "2" + }, + "shortcode": "MD_249792265679", + "kimcode": "MEAM_LAMMPS__MD_249792265679_002", + "path": "md/MEAM_LAMMPS__MD_249792265679_002", + "approved": true, + "_id": "MEAM_LAMMPS__MD_249792265679_002", + "makeable": true, + "driver": true, + "content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)", + "developer": [ + "553f9aa4-98a2-477b-852f-a65cd9e1ace3", + "05936d64-2312-402a-9873-5b6799e9f6db", + "6ee0e203-4072-42b5-97a0-cf937edf5de8", + "d5c826b2-1048-431c-bab6-0347f1c80c45", + "98b95738-bd12-4464-9ed8-862e8be644e9", + "f15f5ddf-8896-4f23-a4de-d96898caab64", + "c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e", + "57339548-c8c4-4b8b-a24b-6cecf2787096", + "8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2", + "d08eaec4-2289-4e6a-9fc7-c28d98c4156f", + "cce68d90-29c8-48fa-a6fd-f806fa6d0f76", + "a00983fc-9660-4769-82b0-5b90133a74be" + ], + "doi": "10.25950/ee5eba52", + "domain": "openkim.org", + "executables": [], + "implementer": [ + "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "a8c5e51f-f163-4842-b527-9ac69c3d33e2", + "0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4", + "27a42ac6-f00e-42a8-a1d3-54851ab2d08d", + "d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b", + "44969c60-361d-4f11-87b8-6a5e35597d34", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "e632a391-ea42-4bf6-8737-e71c296a067a" + ], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "publication-year": "2023", + "simulator-potential-compatibility": [ + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/spline" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/sw/spline" + } + ], + "source-citations": [ + { + "author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.", + "doi": "10.1103/PhysRevB.40.6085", + "journal": "Phys. Rev. B", + "pages": "6085--6100", + "recordkey": "MD_249792265679_002a", + "recordtype": "article", + "title": "Semiempirical modified embedded-atom potentials for silicon and germanium", + "volume": "40", + "year": "1989" + }, + { + "author": "Baskes, M.I.", + "doi": "10.1103/PhysRevB.46.2727", + "journal": "Phys. Rev. B", + "pages": "2727--2742", + "recordkey": "MD_249792265679_002b", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded-atom potentials for cubic materials and impurities", + "volume": "46", + "year": "1992" + }, + { + "author": "Lee, B.J. and Baskes, M.I.", + "doi": "10.1103/PhysRevB.62.8564", + "journal": "Phys. Rev. B", + "pages": "8564--8567", + "recordkey": "MD_249792265679_002c", + "recordtype": "article", + "title": "Second nearest-neighbor modified embedded-atom-method potential", + "volume": "62", + "year": "2000" + }, + { + "author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.", + "doi": "10.1088/0965-0393/8/6/305", + "journal": "Model. Simul. Mat. Sci. Eng", + "pages": "825--841", + "recordkey": "MD_249792265679_002d", + "recordtype": "article", + "title": "Highly optimized empirical potential model of silicon", + "volume": "8", + "year": "2000" + } + ], + "title": "The modified embedded atom method (MEAM) potential v002", + "created_on": "2024-03-25 04:33:32.122202" + }, + "content-origin": "LAMMPS package 22-Sep-2017", + "content-other-locations": "https://openkim.org/id/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for a better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid the formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.", + "developer": [ + "d347a059-e9f7-4d79-984f-35a0cef59e70", + "1d6f38b4-22a9-4ec9-b00d-a164faddb5d1", + "f4be9acd-d607-496c-852a-789b0f31a02e", + "6f3ea8df-d324-4d28-b691-30ab97b958ee", + "fc94aa47-3bf9-4fef-9173-f436a3a30fba", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "01651569-b149-47a9-955b-0d8bd346069f", + "05936d64-2312-402a-9873-5b6799e9f6db" + ], + "doi": "10.25950/8d75422b", + "domain": "openkim.org", + "executables": [], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "model-driver": "MEAM_LAMMPS__MD_249792265679_002", + "potential-type": "meam", + "publication-year": "2023", + "source-citations": [ + { + "author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. J. and Moitra, A. and Baskes, M. I.", + "doi": "10.1103/PhysRevB.85.245102", + "journal": "Phys. Rev. B", + "month": "Jun", + "note": "", + "number": "", + "pages": "245102", + "recordkey": "MO_262519520678_002a", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys", + "volume": "85", + "year": "2012" + } + ], + "species": [ + "Al", + "Si", + "Mg", + "Cu", + "Fe" + ], + "title": "MEAM potential for Al-Si-Mg-Cu-Fe alloys developed by Jelinek et al. (2012) v002", + "created_on": "2024-03-25 04:33:34.592153" + }, + "test": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "model": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "domain": "openkim.org", + "test-result-id": "TE_689904280697_004-and-MO_262519520678_002-1711342261-tr", + "created_on": "2024-03-25 04:53:03.136976" + }, + "created_on": "2024-03-25 04:53:03.136976", + "inserted_on": "2024-03-25 04:53:05.952399", + "latest": true + }, + { + "_id": { + "$oid": "66010332e6cd456bd11016de" + }, + "property-id": "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal", + "instance-id": { + "$numberInt": "9" + }, + "short-name": { + "source-value": [ + "fcc" + ] + }, + "species": { + "source-value": [ + "Cu" + ] + }, + "a": { + "source-value": { + "$numberDouble": "3.6200000196695328" + }, + "source-unit": "angstrom", + "si-unit": "m", + "si-value": { + "$numberDouble": "3.620000019669533e-10" + } + }, + "space-group": { + "source-value": "Fm-3m" + }, + "cauchy-stress": { + "source-value": [ + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + }, + { + "$numberInt": "0" + } + ], + "source-unit": "GPa", + "si-unit": "kg / m s^2", + "si-value": [ + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + } + ] + }, + "basis-atom-coordinates": { + "source-value": [ + [ + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.0" + } + ], + [ + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.5" + }, + { + "$numberDouble": "0.5" + } + ], + [ + { + "$numberDouble": "0.5" + }, + { + "$numberDouble": "0.0" + }, + { + "$numberDouble": "0.5" + } + ], + [ + { + "$numberDouble": "0.5" + }, + { + "$numberDouble": "0.5" + }, + { + "$numberDouble": "0.0" + } + ] + ] + }, + "miller-indices": { + "source-value": [ + { + "$numberInt": "1" + }, + { + "$numberInt": "1" + }, + { + "$numberInt": "0" + } + ] + }, + "ideal-surface-energy": { + "source-value": { + "$numberDouble": "0.10267680128451888" + }, + "source-unit": "eV/angstrom^2", + "si-unit": "kg / s^2", + "si-value": { + "$numberDouble": "1.645063718719173" + } + }, + "meta": { + "uuid": "TE_689904280697_004-and-MO_262519520678_002-1711342261-tr", + "path": "tr/TE_689904280697_004-and-MO_262519520678_002-1711342261-tr", + "type": "tr", + "_id": "TE_689904280697_004-and-MO_262519520678_002-1711342261-tr", + "runner": { + "extended-id": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "short-id": "TE_689904280697_004", + "kimid-prefix": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu", + "kimid-typecode": "te", + "kimid-number": "689904280697", + "kimid-version": "004", + "kimid-version-as-integer": { + "$numberInt": "4" + }, + "name": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu", + "type": "te", + "kimnum": "689904280697", + "version": { + "$numberInt": "4" + }, + "shortcode": "TE_689904280697", + "kimcode": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "path": "te/SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "approved": true, + "_id": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "makeable": true, + "runner": true, + "driver": { + "extended-id": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "short-id": "TD_955413365818_004", + "kimid-prefix": "SurfaceEnergyCubicCrystalBrokenBondFit", + "kimid-typecode": "td", + "kimid-number": "955413365818", + "kimid-version": "004", + "kimid-version-as-integer": { + "$numberInt": "4" + }, + "name": "SurfaceEnergyCubicCrystalBrokenBondFit", + "type": "td", + "kimnum": "955413365818", + "version": { + "$numberInt": "4" + }, + "shortcode": "TD_955413365818", + "kimcode": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "path": "td/SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "approved": true, + "_id": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "makeable": true, + "driver": true, + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Calculates the surface energy of several high symmetry surfaces and produces a broken-bond model fit. In latex form, the fit equations are given by:\n\nE_{FCC} (\u000bec{n}) = p_1 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c\n\nE_{BCC} (\u000bec{n}) = p_1 (6 \\left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.\n\nIn Python, these two fits take the following form:\n\ndef BrokenBondFCC(params, index):\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]\n\ndef BrokenBondBCC(params, x, y, z):\n\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]", + "developer": [ + "8f8225b4-8b9c-439d-879d-45ee35db5757" + ], + "doi": "10.25950/6c43a4e6", + "domain": "openkim.org", + "executables": [ + "runner", + "test_template/runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "properties": [ + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal" + ], + "publication-year": "2019", + "simulator-name": "ase", + "title": "High-symmetry surface energies in cubic lattices and broken bond model v004", + "created_on": "2024-03-25 04:36:42.948599" + }, + "dependencies": [ + "TE_387272513402" + ], + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Computes the formation energy of several high-symmetry surfaces in fcc Cu and uses them to fit a broken-bond model", + "disclaimer": "Computer-generated", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "matching-models": [ + "standard-models" + ], + "publication-year": "2019", + "species": [ + "Cu" + ], + "test-driver": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "title": "Broken-bond fit of high-symmetry surface energies in fcc Cu v004", + "created_on": "2024-03-25 04:36:44.298609" + }, + "subject": { + "extended-id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "short-id": "MO_262519520678_002", + "kimid-prefix": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "mo", + "kimid-number": "262519520678", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "mo", + "kimnum": "262519520678", + "version": { + "$numberInt": "2" + }, + "shortcode": "MO_262519520678", + "kimcode": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "path": "mo/MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "approved": true, + "_id": "MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002", + "makeable": true, + "subject": true, + "driver": { + "extended-id": "MEAM_LAMMPS__MD_249792265679_002", + "short-id": "MD_249792265679_002", + "kimid-prefix": "MEAM_LAMMPS", + "kimid-typecode": "md", + "kimid-number": "249792265679", + "kimid-version": "002", + "kimid-version-as-integer": { + "$numberInt": "2" + }, + "name": "MEAM_LAMMPS", + "type": "md", + "kimnum": "249792265679", + "version": { + "$numberInt": "2" + }, + "shortcode": "MD_249792265679", + "kimcode": "MEAM_LAMMPS__MD_249792265679_002", + "path": "md/MEAM_LAMMPS__MD_249792265679_002", + "approved": true, + "_id": "MEAM_LAMMPS__MD_249792265679_002", + "makeable": true, + "driver": true, + "content-origin": "The model driver is implemented based on the MEAM (`meam`, `meam/spline`, and `meam/sw/spline`) package adapted from the LAMMPS software package and rewritten and updated by Yaser Afshar with performance improvements and extended to include support for an additional cutoff function.\n\nLAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.org", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "The modified embedded atom method potential (MEAM)[1,2,3,4] model driver. The driver is written in C++ and implements three styles of modified embedded atom method (MEAM) potentials, `meam`, `meam/spline`, and `meam/sw/spline`. The style of the potential is automatically detected based on the input files to the driver. The input files are ASCII text files formatted to be consistent with the other MD codes that implement MEAM potentials, such as LAMMPS, serial DYNAMO code, and Warp. For any of the three styles mentioned above, the driver expects an element file. Depending on the specific potential style, other files may be required/supplied (a library and/or a parameter file for a `meam` style, and a potential file for a `meam/spline`, or `meam/sw/spline` style.)", + "developer": [ + "553f9aa4-98a2-477b-852f-a65cd9e1ace3", + "05936d64-2312-402a-9873-5b6799e9f6db", + "6ee0e203-4072-42b5-97a0-cf937edf5de8", + "d5c826b2-1048-431c-bab6-0347f1c80c45", + "98b95738-bd12-4464-9ed8-862e8be644e9", + "f15f5ddf-8896-4f23-a4de-d96898caab64", + "c8ad0beb-f4c8-4ddc-8a25-372f5cc4a17e", + "57339548-c8c4-4b8b-a24b-6cecf2787096", + "8ae4480b-2d4b-4f8c-b68d-6f8e2101d5a2", + "d08eaec4-2289-4e6a-9fc7-c28d98c4156f", + "cce68d90-29c8-48fa-a6fd-f806fa6d0f76", + "a00983fc-9660-4769-82b0-5b90133a74be" + ], + "doi": "10.25950/ee5eba52", + "domain": "openkim.org", + "executables": [], + "implementer": [ + "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "a8c5e51f-f163-4842-b527-9ac69c3d33e2", + "0f9bf091-9a1c-49e0-b107-a3bcc7d1dfa4", + "27a42ac6-f00e-42a8-a1d3-54851ab2d08d", + "d95e1403-9d6f-4dd4-ba80-1ccbf94dc75b", + "44969c60-361d-4f11-87b8-6a5e35597d34", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "e632a391-ea42-4bf6-8737-e71c296a067a" + ], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "publication-year": "2023", + "simulator-potential-compatibility": [ + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/spline" + }, + { + "compatibility": "full", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/sw/spline" + } + ], + "source-citations": [ + { + "author": "Baskes, M.I. and Nelson, J.S. and Wright, A.F.", + "doi": "10.1103/PhysRevB.40.6085", + "journal": "Phys. Rev. B", + "pages": "6085--6100", + "recordkey": "MD_249792265679_002a", + "recordtype": "article", + "title": "Semiempirical modified embedded-atom potentials for silicon and germanium", + "volume": "40", + "year": "1989" + }, + { + "author": "Baskes, M.I.", + "doi": "10.1103/PhysRevB.46.2727", + "journal": "Phys. Rev. B", + "pages": "2727--2742", + "recordkey": "MD_249792265679_002b", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded-atom potentials for cubic materials and impurities", + "volume": "46", + "year": "1992" + }, + { + "author": "Lee, B.J. and Baskes, M.I.", + "doi": "10.1103/PhysRevB.62.8564", + "journal": "Phys. Rev. B", + "pages": "8564--8567", + "recordkey": "MD_249792265679_002c", + "recordtype": "article", + "title": "Second nearest-neighbor modified embedded-atom-method potential", + "volume": "62", + "year": "2000" + }, + { + "author": "Lenosky, T.J. and Sadigh, B. and Alonso, E. and Bulatov, V.V. and de la Rubia, T.D. and Kim, J. and Voter, A.F. and Kress, J.D.", + "doi": "10.1088/0965-0393/8/6/305", + "journal": "Model. Simul. Mat. Sci. Eng", + "pages": "825--841", + "recordkey": "MD_249792265679_002d", + "recordtype": "article", + "title": "Highly optimized empirical potential model of silicon", + "volume": "8", + "year": "2000" + } + ], + "title": "The modified embedded atom method (MEAM) potential v002", + "created_on": "2024-03-25 04:33:32.122202" + }, + "content-origin": "LAMMPS package 22-Sep-2017", + "content-other-locations": "https://openkim.org/id/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "contributor-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for a better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid the formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.", + "developer": [ + "d347a059-e9f7-4d79-984f-35a0cef59e70", + "1d6f38b4-22a9-4ec9-b00d-a164faddb5d1", + "f4be9acd-d607-496c-852a-789b0f31a02e", + "6f3ea8df-d324-4d28-b691-30ab97b958ee", + "fc94aa47-3bf9-4fef-9173-f436a3a30fba", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "01651569-b149-47a9-955b-0d8bd346069f", + "05936d64-2312-402a-9873-5b6799e9f6db" + ], + "doi": "10.25950/8d75422b", + "domain": "openkim.org", + "executables": [], + "kim-api-version": "2.2", + "maintainer-id": "f9afb302-b4eb-4b55-a4e3-676ba64bfb77", + "model-driver": "MEAM_LAMMPS__MD_249792265679_002", + "potential-type": "meam", + "publication-year": "2023", + "source-citations": [ + { + "author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. J. and Moitra, A. and Baskes, M. I.", + "doi": "10.1103/PhysRevB.85.245102", + "journal": "Phys. Rev. B", + "month": "Jun", + "note": "", + "number": "", + "pages": "245102", + "recordkey": "MO_262519520678_002a", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys", + "volume": "85", + "year": "2012" + } + ], + "species": [ + "Al", + "Si", + "Mg", + "Cu", + "Fe" + ], + "title": "MEAM potential for Al-Si-Mg-Cu-Fe alloys developed by Jelinek et al. 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In latex form, the fit equations are given by:\n\nE_{FCC} (\u000bec{n}) = p_1 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c\n\nE_{BCC} (\u000bec{n}) = p_1 (6 \\left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.\n\nIn Python, these two fits take the following form:\n\ndef BrokenBondFCC(params, index):\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]\n\ndef BrokenBondBCC(params, x, y, z):\n\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]", + "developer": [ + "8f8225b4-8b9c-439d-879d-45ee35db5757" + ], + "doi": "10.25950/6c43a4e6", + "domain": "openkim.org", + "executables": [ + "runner", + "test_template/runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "properties": [ + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal" + ], + "publication-year": "2019", + "simulator-name": "ase", + "title": "High-symmetry surface energies in cubic lattices and broken bond model v004", + "created_on": "2024-03-25 04:36:42.948599" + }, + "dependencies": [ + "TE_387272513402" + ], + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Computes the formation energy of several high-symmetry surfaces in fcc Cu and uses them to fit a broken-bond model", + "disclaimer": "Computer-generated", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "matching-models": [ + "standard-models" + ], + "publication-year": "2019", + "species": [ + "Cu" + ], + "test-driver": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "title": "Broken-bond fit of high-symmetry surface energies in fcc Cu v004", + "created_on": "2024-03-25 04:36:44.298609" + }, + "subject": { + "extended-id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "short-id": "SM_656517352485_000", + "kimid-prefix": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "sm", + "kimid-number": "656517352485", + "kimid-version": "000", + "kimid-version-as-integer": { + "$numberInt": "0" + }, + "name": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "sm", + "kimnum": "656517352485", + "version": { + "$numberInt": "0" + }, + "shortcode": "SM_656517352485", + "kimcode": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "path": "sm/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "approved": true, + "_id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "makeable": true, + "subject": true, + "driver": false, + "content-origin": "LAMMPS package 22-Sep-2017", + "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. 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surface energy of several high symmetry surfaces and produces a broken-bond model fit. In latex form, the fit equations are given by:\n\nE_{FCC} (\u000bec{n}) = p_1 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c\n\nE_{BCC} (\u000bec{n}) = p_1 (6 \\left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.\n\nIn Python, these two fits take the following form:\n\ndef BrokenBondFCC(params, index):\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]\n\ndef BrokenBondBCC(params, x, y, z):\n\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]", + "developer": [ + "8f8225b4-8b9c-439d-879d-45ee35db5757" + ], + "doi": "10.25950/6c43a4e6", + "domain": "openkim.org", + "executables": [ + "runner", + "test_template/runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "properties": [ + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal" + ], + "publication-year": "2019", + "simulator-name": "ase", + "title": "High-symmetry surface energies in cubic lattices and broken bond model v004", + "created_on": "2024-03-25 04:36:42.948599" + }, + "dependencies": [ + "TE_387272513402" + ], + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Computes the formation energy of several high-symmetry surfaces in fcc Cu and uses them to fit a broken-bond model", + "disclaimer": "Computer-generated", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "matching-models": [ + "standard-models" + ], + "publication-year": "2019", + "species": [ + "Cu" + ], + "test-driver": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "title": "Broken-bond fit of high-symmetry surface energies in fcc Cu v004", + "created_on": "2024-03-25 04:36:44.298609" + }, + "subject": { + "extended-id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "short-id": "SM_656517352485_000", + "kimid-prefix": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "sm", + "kimid-number": "656517352485", + "kimid-version": "000", + "kimid-version-as-integer": { + "$numberInt": "0" + }, + "name": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "sm", + "kimnum": "656517352485", + "version": { + "$numberInt": "0" + }, + "shortcode": "SM_656517352485", + "kimcode": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "path": "sm/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "approved": true, + "_id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "makeable": true, + "subject": true, + "driver": false, + "content-origin": "LAMMPS package 22-Sep-2017", + "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.", + "developer": [ + "23d1866d-3c1b-4089-8c8d-e3c4608e498f", + "1d6f38b4-22a9-4ec9-b00d-a164faddb5d1", + "f4be9acd-d607-496c-852a-789b0f31a02e", + "6f3ea8df-d324-4d28-b691-30ab97b958ee", + "fc94aa47-3bf9-4fef-9173-f436a3a30fba", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "01651569-b149-47a9-955b-0d8bd346069f", + "05936d64-2312-402a-9873-5b6799e9f6db" + ], + "doi": "10.25950/697b62a2", + "domain": "openkim.org", + "kim-api-version": "2.1", + "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "potential-type": "meam", + "publication-year": "2019", + "run-compatibility": "portable-models", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/c", + "source-citations": [ + { + "author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. J. and Moitra, A. and Baskes, M. I.", + "doi": "10.1103/PhysRevB.85.245102", + "issue": "24", + "journal": "Physical Review B", + "month": "jun", + "numpages": "18", + "pages": "245102", + "publisher": "American Physical Society", + "recordkey": "SM_656517352485_000a", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys", + "url": "https://link.aps.org/doi/10.1103/PhysRevB.85.245102", + "volume": "85", + "year": "2012" + } + ], + "species": [ + "Al", + "Si", + "Mg", + "Cu", + "Fe" + ], + "title": "LAMMPS MEAM potential for Al-Si-Mg-Cu-Fe alloys developed by Jelinek et al. 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In latex form, the fit equations are given by:\n\nE_{FCC} (\u000bec{n}) = p_1 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c\n\nE_{BCC} (\u000bec{n}) = p_1 (6 \\left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.\n\nIn Python, these two fits take the following form:\n\ndef BrokenBondFCC(params, index):\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]\n\ndef BrokenBondBCC(params, x, y, z):\n\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]", + "developer": [ + "8f8225b4-8b9c-439d-879d-45ee35db5757" + ], + "doi": "10.25950/6c43a4e6", + "domain": "openkim.org", + "executables": [ + "runner", + "test_template/runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "properties": [ + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal" + ], + "publication-year": "2019", + "simulator-name": "ase", + "title": "High-symmetry surface energies in cubic lattices and broken bond model v004", + "created_on": "2024-03-25 04:36:42.948599" + }, + "dependencies": [ + "TE_387272513402" + ], + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Computes the formation energy of several high-symmetry surfaces in fcc Cu and uses them to fit a broken-bond model", + "disclaimer": "Computer-generated", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "matching-models": [ + "standard-models" + ], + "publication-year": "2019", + "species": [ + "Cu" + ], + "test-driver": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "title": "Broken-bond fit of high-symmetry surface energies in fcc Cu v004", + "created_on": "2024-03-25 04:36:44.298609" + }, + "subject": { + "extended-id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "short-id": "SM_656517352485_000", + "kimid-prefix": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "sm", + "kimid-number": "656517352485", + "kimid-version": "000", + "kimid-version-as-integer": { + "$numberInt": "0" + }, + "name": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "sm", + "kimnum": "656517352485", + "version": { + "$numberInt": "0" + }, + "shortcode": "SM_656517352485", + "kimcode": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "path": "sm/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "approved": true, + "_id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "makeable": true, + "subject": true, + "driver": false, + "content-origin": "LAMMPS package 22-Sep-2017", + "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.", + "developer": [ + "23d1866d-3c1b-4089-8c8d-e3c4608e498f", + "1d6f38b4-22a9-4ec9-b00d-a164faddb5d1", + "f4be9acd-d607-496c-852a-789b0f31a02e", + "6f3ea8df-d324-4d28-b691-30ab97b958ee", + "fc94aa47-3bf9-4fef-9173-f436a3a30fba", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "01651569-b149-47a9-955b-0d8bd346069f", + "05936d64-2312-402a-9873-5b6799e9f6db" + ], + "doi": "10.25950/697b62a2", + "domain": "openkim.org", + "kim-api-version": "2.1", + "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "potential-type": "meam", + "publication-year": "2019", + "run-compatibility": "portable-models", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/c", + "source-citations": [ + { + "author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. J. and Moitra, A. and Baskes, M. I.", + "doi": "10.1103/PhysRevB.85.245102", + "issue": "24", + "journal": "Physical Review B", + "month": "jun", + "numpages": "18", + "pages": "245102", + "publisher": "American Physical Society", + "recordkey": "SM_656517352485_000a", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys", + "url": "https://link.aps.org/doi/10.1103/PhysRevB.85.245102", + "volume": "85", + "year": "2012" + } + ], + "species": [ + "Al", + "Si", + "Mg", + "Cu", + "Fe" + ], + "title": "LAMMPS MEAM potential for Al-Si-Mg-Cu-Fe alloys developed by Jelinek et al. 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In latex form, the fit equations are given by:\n\nE_{FCC} (\u000bec{n}) = p_1 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c\n\nE_{BCC} (\u000bec{n}) = p_1 (6 \\left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.\n\nIn Python, these two fits take the following form:\n\ndef BrokenBondFCC(params, index):\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]\n\ndef BrokenBondBCC(params, x, y, z):\n\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]", + "developer": [ + "8f8225b4-8b9c-439d-879d-45ee35db5757" + ], + "doi": "10.25950/6c43a4e6", + "domain": "openkim.org", + "executables": [ + "runner", + "test_template/runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "properties": [ + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal" + ], + "publication-year": "2019", + "simulator-name": "ase", + "title": "High-symmetry surface energies in cubic lattices and broken bond model v004", + "created_on": "2024-03-25 04:36:42.948599" + }, + "dependencies": [ + "TE_387272513402" + ], + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Computes the formation energy of several high-symmetry surfaces in fcc Cu and uses them to fit a broken-bond model", + "disclaimer": "Computer-generated", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "matching-models": [ + "standard-models" + ], + "publication-year": "2019", + "species": [ + "Cu" + ], + "test-driver": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "title": "Broken-bond fit of high-symmetry surface energies in fcc Cu v004", + "created_on": "2024-03-25 04:36:44.298609" + }, + "subject": { + "extended-id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "short-id": "SM_656517352485_000", + "kimid-prefix": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "sm", + "kimid-number": "656517352485", + "kimid-version": "000", + "kimid-version-as-integer": { + "$numberInt": "0" + }, + "name": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "sm", + "kimnum": "656517352485", + "version": { + "$numberInt": "0" + }, + "shortcode": "SM_656517352485", + "kimcode": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "path": "sm/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "approved": true, + "_id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "makeable": true, + "subject": true, + "driver": false, + "content-origin": "LAMMPS package 22-Sep-2017", + "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.", + "developer": [ + "23d1866d-3c1b-4089-8c8d-e3c4608e498f", + "1d6f38b4-22a9-4ec9-b00d-a164faddb5d1", + "f4be9acd-d607-496c-852a-789b0f31a02e", + "6f3ea8df-d324-4d28-b691-30ab97b958ee", + "fc94aa47-3bf9-4fef-9173-f436a3a30fba", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "01651569-b149-47a9-955b-0d8bd346069f", + "05936d64-2312-402a-9873-5b6799e9f6db" + ], + "doi": "10.25950/697b62a2", + "domain": "openkim.org", + "kim-api-version": "2.1", + "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "potential-type": "meam", + "publication-year": "2019", + "run-compatibility": "portable-models", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/c", + "source-citations": [ + { + "author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. 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In latex form, the fit equations are given by:\n\nE_{FCC} (\u000bec{n}) = p_1 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c\n\nE_{BCC} (\u000bec{n}) = p_1 (6 \\left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.\n\nIn Python, these two fits take the following form:\n\ndef BrokenBondFCC(params, index):\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]\n\ndef BrokenBondBCC(params, x, y, z):\n\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]", + "developer": [ + "8f8225b4-8b9c-439d-879d-45ee35db5757" + ], + "doi": "10.25950/6c43a4e6", + "domain": "openkim.org", + "executables": [ + "runner", + "test_template/runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "properties": [ + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal" + ], + "publication-year": "2019", + "simulator-name": "ase", + "title": "High-symmetry surface energies in cubic lattices and broken bond model v004", + "created_on": "2024-03-25 04:36:42.948599" + }, + "dependencies": [ + "TE_387272513402" + ], + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Computes the formation energy of several high-symmetry surfaces in fcc Cu and uses them to fit a broken-bond model", + "disclaimer": "Computer-generated", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "matching-models": [ + "standard-models" + ], + "publication-year": "2019", + "species": [ + "Cu" + ], + "test-driver": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "title": "Broken-bond fit of high-symmetry surface energies in fcc Cu v004", + "created_on": "2024-03-25 04:36:44.298609" + }, + "subject": { + "extended-id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "short-id": "SM_656517352485_000", + "kimid-prefix": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "sm", + "kimid-number": "656517352485", + "kimid-version": "000", + "kimid-version-as-integer": { + "$numberInt": "0" + }, + "name": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "sm", + "kimnum": "656517352485", + "version": { + "$numberInt": "0" + }, + "shortcode": "SM_656517352485", + "kimcode": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "path": "sm/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "approved": true, + "_id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "makeable": true, + "subject": true, + "driver": false, + "content-origin": "LAMMPS package 22-Sep-2017", + "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.", + "developer": [ + "23d1866d-3c1b-4089-8c8d-e3c4608e498f", + "1d6f38b4-22a9-4ec9-b00d-a164faddb5d1", + "f4be9acd-d607-496c-852a-789b0f31a02e", + "6f3ea8df-d324-4d28-b691-30ab97b958ee", + "fc94aa47-3bf9-4fef-9173-f436a3a30fba", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "01651569-b149-47a9-955b-0d8bd346069f", + "05936d64-2312-402a-9873-5b6799e9f6db" + ], + "doi": "10.25950/697b62a2", + "domain": "openkim.org", + "kim-api-version": "2.1", + "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "potential-type": "meam", + "publication-year": "2019", + "run-compatibility": "portable-models", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/c", + "source-citations": [ + { + "author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. 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In latex form, the fit equations are given by:\n\nE_{FCC} (\u000bec{n}) = p_1 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c\n\nE_{BCC} (\u000bec{n}) = p_1 (6 \\left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.\n\nIn Python, these two fits take the following form:\n\ndef BrokenBondFCC(params, index):\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]\n\ndef BrokenBondBCC(params, x, y, z):\n\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]", + "developer": [ + "8f8225b4-8b9c-439d-879d-45ee35db5757" + ], + "doi": "10.25950/6c43a4e6", + "domain": "openkim.org", + "executables": [ + "runner", + "test_template/runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "properties": [ + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal" + ], + "publication-year": "2019", + "simulator-name": "ase", + "title": "High-symmetry surface energies in cubic lattices and broken bond model v004", + "created_on": "2024-03-25 04:36:42.948599" + }, + "dependencies": [ + "TE_387272513402" + ], + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Computes the formation energy of several high-symmetry surfaces in fcc Cu and uses them to fit a broken-bond model", + "disclaimer": "Computer-generated", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "matching-models": [ + "standard-models" + ], + "publication-year": "2019", + "species": [ + "Cu" + ], + "test-driver": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "title": "Broken-bond fit of high-symmetry surface energies in fcc Cu v004", + "created_on": "2024-03-25 04:36:44.298609" + }, + "subject": { + "extended-id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "short-id": "SM_656517352485_000", + "kimid-prefix": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "sm", + "kimid-number": "656517352485", + "kimid-version": "000", + "kimid-version-as-integer": { + "$numberInt": "0" + }, + "name": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "sm", + "kimnum": "656517352485", + "version": { + "$numberInt": "0" + }, + "shortcode": "SM_656517352485", + "kimcode": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "path": "sm/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "approved": true, + "_id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "makeable": true, + "subject": true, + "driver": false, + "content-origin": "LAMMPS package 22-Sep-2017", + "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. 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The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.", + "developer": [ + "23d1866d-3c1b-4089-8c8d-e3c4608e498f", + "1d6f38b4-22a9-4ec9-b00d-a164faddb5d1", + "f4be9acd-d607-496c-852a-789b0f31a02e", + "6f3ea8df-d324-4d28-b691-30ab97b958ee", + "fc94aa47-3bf9-4fef-9173-f436a3a30fba", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "01651569-b149-47a9-955b-0d8bd346069f", + "05936d64-2312-402a-9873-5b6799e9f6db" + ], + "doi": "10.25950/697b62a2", + "domain": "openkim.org", + "kim-api-version": "2.1", + "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "potential-type": "meam", + "publication-year": "2019", + "run-compatibility": "portable-models", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/c", + "source-citations": [ + { + "author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. 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In latex form, the fit equations are given by:\n\nE_{FCC} (\u000bec{n}) = p_1 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c\n\nE_{BCC} (\u000bec{n}) = p_1 (6 \\left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.\n\nIn Python, these two fits take the following form:\n\ndef BrokenBondFCC(params, index):\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]\n\ndef BrokenBondBCC(params, x, y, z):\n\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]", + "developer": [ + "8f8225b4-8b9c-439d-879d-45ee35db5757" + ], + "doi": "10.25950/6c43a4e6", + "domain": "openkim.org", + "executables": [ + "runner", + "test_template/runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "properties": [ + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal" + ], + "publication-year": "2019", + "simulator-name": "ase", + "title": "High-symmetry surface energies in cubic lattices and broken bond model v004", + "created_on": "2024-03-25 04:36:42.948599" + }, + "dependencies": [ + "TE_387272513402" + ], + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Computes the formation energy of several high-symmetry surfaces in fcc Cu and uses them to fit a broken-bond model", + "disclaimer": "Computer-generated", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "matching-models": [ + "standard-models" + ], + "publication-year": "2019", + "species": [ + "Cu" + ], + "test-driver": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "title": "Broken-bond fit of high-symmetry surface energies in fcc Cu v004", + "created_on": "2024-03-25 04:36:44.298609" + }, + "subject": { + "extended-id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "short-id": "SM_656517352485_000", + "kimid-prefix": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "sm", + "kimid-number": "656517352485", + "kimid-version": "000", + "kimid-version-as-integer": { + "$numberInt": "0" + }, + "name": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "sm", + "kimnum": "656517352485", + "version": { + "$numberInt": "0" + }, + "shortcode": "SM_656517352485", + "kimcode": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "path": "sm/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "approved": true, + "_id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "makeable": true, + "subject": true, + "driver": false, + "content-origin": "LAMMPS package 22-Sep-2017", + "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. 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The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.", + "developer": [ + "23d1866d-3c1b-4089-8c8d-e3c4608e498f", + "1d6f38b4-22a9-4ec9-b00d-a164faddb5d1", + "f4be9acd-d607-496c-852a-789b0f31a02e", + "6f3ea8df-d324-4d28-b691-30ab97b958ee", + "fc94aa47-3bf9-4fef-9173-f436a3a30fba", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "01651569-b149-47a9-955b-0d8bd346069f", + "05936d64-2312-402a-9873-5b6799e9f6db" + ], + "doi": "10.25950/697b62a2", + "domain": "openkim.org", + "kim-api-version": "2.1", + "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "potential-type": "meam", + "publication-year": "2019", + "run-compatibility": "portable-models", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/c", + "source-citations": [ + { + "author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. 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In latex form, the fit equations are given by:\n\nE_{FCC} (\u000bec{n}) = p_1 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c\n\nE_{BCC} (\u000bec{n}) = p_1 (6 \\left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.\n\nIn Python, these two fits take the following form:\n\ndef BrokenBondFCC(params, index):\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]\n\ndef BrokenBondBCC(params, x, y, z):\n\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]", + "developer": [ + "8f8225b4-8b9c-439d-879d-45ee35db5757" + ], + "doi": "10.25950/6c43a4e6", + "domain": "openkim.org", + "executables": [ + "runner", + "test_template/runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "properties": [ + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal" + ], + "publication-year": "2019", + "simulator-name": "ase", + "title": "High-symmetry surface energies in cubic lattices and broken bond model v004", + "created_on": "2024-03-25 04:36:42.948599" + }, + "dependencies": [ + "TE_387272513402" + ], + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Computes the formation energy of several high-symmetry surfaces in fcc Cu and uses them to fit a broken-bond model", + "disclaimer": "Computer-generated", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "matching-models": [ + "standard-models" + ], + "publication-year": "2019", + "species": [ + "Cu" + ], + "test-driver": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "title": "Broken-bond fit of high-symmetry surface energies in fcc Cu v004", + "created_on": "2024-03-25 04:36:44.298609" + }, + "subject": { + "extended-id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "short-id": "SM_656517352485_000", + "kimid-prefix": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "sm", + "kimid-number": "656517352485", + "kimid-version": "000", + "kimid-version-as-integer": { + "$numberInt": "0" + }, + "name": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "sm", + "kimnum": "656517352485", + "version": { + "$numberInt": "0" + }, + "shortcode": "SM_656517352485", + "kimcode": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "path": "sm/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "approved": true, + "_id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "makeable": true, + "subject": true, + "driver": false, + "content-origin": "LAMMPS package 22-Sep-2017", + "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. 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The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.", + "developer": [ + "23d1866d-3c1b-4089-8c8d-e3c4608e498f", + "1d6f38b4-22a9-4ec9-b00d-a164faddb5d1", + "f4be9acd-d607-496c-852a-789b0f31a02e", + "6f3ea8df-d324-4d28-b691-30ab97b958ee", + "fc94aa47-3bf9-4fef-9173-f436a3a30fba", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "01651569-b149-47a9-955b-0d8bd346069f", + "05936d64-2312-402a-9873-5b6799e9f6db" + ], + "doi": "10.25950/697b62a2", + "domain": "openkim.org", + "kim-api-version": "2.1", + "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "potential-type": "meam", + "publication-year": "2019", + "run-compatibility": "portable-models", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/c", + "source-citations": [ + { + "author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. 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In latex form, the fit equations are given by:\n\nE_{FCC} (\u000bec{n}) = p_1 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c\n\nE_{BCC} (\u000bec{n}) = p_1 (6 \\left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \\left( |x| + |y| + |z|\right)) + p_3 (4 \\left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.\n\nIn Python, these two fits take the following form:\n\ndef BrokenBondFCC(params, index):\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]\n\ndef BrokenBondBCC(params, x, y, z):\n\n\n import numpy\n x, y, z = index\n x = x / numpy.sqrt(x**2.+y**2.+z**2.)\n y = y / numpy.sqrt(x**2.+y**2.+z**2.)\n z = z / numpy.sqrt(x**2.+y**2.+z**2.)\n\n return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]", + "developer": [ + "8f8225b4-8b9c-439d-879d-45ee35db5757" + ], + "doi": "10.25950/6c43a4e6", + "domain": "openkim.org", + "executables": [ + "runner", + "test_template/runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "properties": [ + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-broken-bond-fit-cubic-bravais-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-cubic-crystal-npt", + "tag:staff@noreply.openkim.org,2014-05-21:property/surface-energy-ideal-cubic-crystal" + ], + "publication-year": "2019", + "simulator-name": "ase", + "title": "High-symmetry surface energies in cubic lattices and broken bond model v004", + "created_on": "2024-03-25 04:36:42.948599" + }, + "dependencies": [ + "TE_387272513402" + ], + "contributor-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "description": "Computes the formation energy of several high-symmetry surfaces in fcc Cu and uses them to fit a broken-bond model", + "disclaimer": "Computer-generated", + "domain": "openkim.org", + "executables": [ + "runner" + ], + "kim-api-version": "2.0", + "maintainer-id": "8f8225b4-8b9c-439d-879d-45ee35db5757", + "matching-models": [ + "standard-models" + ], + "publication-year": "2019", + "species": [ + "Cu" + ], + "test-driver": "SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004", + "title": "Broken-bond fit of high-symmetry surface energies in fcc Cu v004", + "created_on": "2024-03-25 04:36:44.298609" + }, + "subject": { + "extended-id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "short-id": "SM_656517352485_000", + "kimid-prefix": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "kimid-typecode": "sm", + "kimid-number": "656517352485", + "kimid-version": "000", + "kimid-version-as-integer": { + "$numberInt": "0" + }, + "name": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe", + "type": "sm", + "kimnum": "656517352485", + "version": { + "$numberInt": "0" + }, + "shortcode": "SM_656517352485", + "kimcode": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "path": "sm/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "approved": true, + "_id": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "makeable": true, + "subject": true, + "driver": false, + "content-origin": "LAMMPS package 22-Sep-2017", + "contributor-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "description": "A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.", + "developer": [ + "23d1866d-3c1b-4089-8c8d-e3c4608e498f", + "1d6f38b4-22a9-4ec9-b00d-a164faddb5d1", + "f4be9acd-d607-496c-852a-789b0f31a02e", + "6f3ea8df-d324-4d28-b691-30ab97b958ee", + "fc94aa47-3bf9-4fef-9173-f436a3a30fba", + "741dc3be-59fb-4e5b-8653-c63be9d4ee5d", + "01651569-b149-47a9-955b-0d8bd346069f", + "05936d64-2312-402a-9873-5b6799e9f6db" + ], + "doi": "10.25950/697b62a2", + "domain": "openkim.org", + "kim-api-version": "2.1", + "maintainer-id": "4d62befd-21c4-42b8-a472-86132e6591f3", + "potential-type": "meam", + "publication-year": "2019", + "run-compatibility": "portable-models", + "simulator-name": "LAMMPS", + "simulator-potential": "meam/c", + "source-citations": [ + { + "author": "Jelinek, B. and Groh, S. and Horstemeyer, M. F. and Houze, J. and Kim, S. G. and Wagner, G. J. and Moitra, A. and Baskes, M. I.", + "doi": "10.1103/PhysRevB.85.245102", + "issue": "24", + "journal": "Physical Review B", + "month": "jun", + "numpages": "18", + "pages": "245102", + "publisher": "American Physical Society", + "recordkey": "SM_656517352485_000a", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys", + "url": "https://link.aps.org/doi/10.1103/PhysRevB.85.245102", + "volume": "85", + "year": "2012" + } + ], + "species": [ + "Al", + "Si", + "Mg", + "Cu", + "Fe" + ], + "title": "LAMMPS MEAM potential for Al-Si-Mg-Cu-Fe alloys developed by Jelinek et al. (2012) v000", + "created_on": "2024-03-25 04:35:01.807703" + }, + "test": "SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_004", + "simulator-model": "Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000", + "domain": "openkim.org", + "test-result-id": "TE_689904280697_004-and-SM_656517352485_000-1711382555-tr", + "created_on": "2024-03-25 16:05:05.259570" + }, + "created_on": "2024-03-25 16:05:05.259570", + "inserted_on": "2024-03-25 16:05:07.288729", + "latest": true + } +] \ No newline at end of file