diff --git a/mpcontribs-portal/notebooks/contribs.materialsproject.org/Broberg_benchmark_defects.ipynb b/mpcontribs-portal/notebooks/contribs.materialsproject.org/Broberg_benchmark_defects.ipynb index e6b912948..4a51055e5 100644 --- a/mpcontribs-portal/notebooks/contribs.materialsproject.org/Broberg_benchmark_defects.ipynb +++ b/mpcontribs-portal/notebooks/contribs.materialsproject.org/Broberg_benchmark_defects.ipynb @@ -100,40 +100,48 @@ " \"name\": \"PBE.gap\",\n", " \"unit\": \"eV\"\n", " },\n", - " \"GGA-PBE vbm\": {\n", - " \"name\": \"PBE.vbm\",\n", - " \"unit\": \"eV\"\n", - " },\n", " \"GGA-PBE Elt A\": {\n", - " \"name\": \"PBE.elementA.name\",\n", + " \"name\": \"PBE.elements.A.name\",\n", " \"unit\": None\n", " },\n", " \"GGA-PBE Elt A chemical potential\": {\n", - " \"name\": \"PBE.elementA.chempot\",\n", + " \"name\": \"PBE.elements.A.chempot\",\n", " \"unit\": \"eV\"\n", " },\n", " \"GGA-PBE Elt B\": {\n", - " \"name\": \"PBE.elementB.name\",\n", + " \"name\": \"PBE.elements.B.name\",\n", " \"unit\": None\n", " },\n", " \"GGA-PBE Elt B chemical potential\": {\n", - " \"name\": \"PBE.elementB.chempot\",\n", + " \"name\": \"PBE.elements.B.chempot\",\n", " \"unit\": \"eV\"\n", " },\n", " \"GGA-PBE Elt C\": {\n", - " \"name\": \"PBE.elementC.name\",\n", + " \"name\": \"PBE.elements.C.name\",\n", " \"unit\": None\n", " },\n", " \"GGA-PBE Elt C chemical potential\": {\n", - " \"name\": \"PBE.elementC.chempot\",\n", + " \"name\": \"PBE.elements.C.chempot\",\n", " \"unit\": \"eV\"\n", " },\n", - " \"Auto HSE06 gap\": {\n", - " \"name\": \"HSE06.gap\",\n", + " \"GGA-PBE Elt D\": {\n", + " \"name\": \"PBE.elements.D.name\",\n", + " \"unit\": None\n", + " },\n", + " \"GGA-PBE Elt D chemical potential\": {\n", + " \"name\": \"PBE.elements.D.chempot\",\n", " \"unit\": \"eV\"\n", " },\n", - " \"Auto HSE06 vbm\": {\n", - " \"name\": \"HSE06.vbm\",\n", + " \"GGA-PBE Elt E\": {\n", + " \"name\": \"PBE.elements.E.name\",\n", + " \"unit\": None\n", + " },\n", + " \"GGA-PBE Elt E chemical potential\": {\n", + " \"name\": \"PBE.elements.E.chempot\",\n", + " \"unit\": \"eV\"\n", + " },\n", + " \"Auto HSE06 gap\": {\n", + " \"name\": \"HSE06.gap\",\n", " \"unit\": \"eV\"\n", " },\n", " \"FL no_bes\": {\n", @@ -173,23 +181,47 @@ " \"unit\": \"eV\"\n", " },\n", " \"hybrid-published gap\": {\"name\": \"hybrid.gap\", \"unit\": \"eV\"},\n", - " \"hybrid-published vbm\": {\"name\": \"hybrid.vbm\", \"unit\": \"eV\"},\n", " \"FL hybrid-published\": {\"name\": \"hybrid.fermi\", \"unit\": \"eV\"},\n", " \"lower dopability hybrid-published\": {\"name\": \"hybrid.dopability.lower\", \"unit\": \"eV\"},\n", " \"upper dopability hybrid-published\": {\"name\": \"hybrid.dopability.upper\", \"unit\": \"eV\"},\n", - " \"hybrid-published Elt A\": {\"name\": \"hybrid.elementA.name\", \"unit\": None},\n", - " \"hybrid-published Elt A chemical potential\": {\"name\": \"hybrid.elementA.chempot\", \"unit\": \"eV\"},\n", - " \"hybrid-published Elt B\": {\"name\": \"hybrid.elementB.name\", \"unit\": None},\n", + " \"hybrid-published Elt A\": {\n", + " \"name\": \"hybrid.elements.A.name\",\n", + " \"unit\": None\n", + " },\n", + " \"hybrid-published Elt A chemical potential\": {\n", + " \"name\": \"hybrid.elements.A.chempot\",\n", + " \"unit\": \"eV\"\n", + " },\n", + " \"hybrid-published Elt B\": {\n", + " \"name\": \"hybrid.elements.B.name\",\n", + " \"unit\": None\n", + " },\n", " \"hybrid-published Elt B chemical potential\": {\n", - " \"name\": \"hybrid.elementB.chempot\",\n", + " \"name\": \"hybrid.elements.B.chempot\",\n", " \"unit\": \"eV\"\n", " },\n", " \"hybrid-published Elt C\": {\n", - " \"name\": \"hybrid.elementC.name\",\n", + " \"name\": \"hybrid.elements.C.name\",\n", " \"unit\": None\n", " },\n", " \"hybrid-published Elt C chemical potential\": {\n", - " \"name\": \"hybrid.elementC.chempot\",\n", + " \"name\": \"hybrid.elements.C.chempot\",\n", + " \"unit\": \"eV\"\n", + " },\n", + " \"hybrid-published Elt D\": {\n", + " \"name\": \"hybrid.elements.D.name\",\n", + " \"unit\": None\n", + " },\n", + " \"hybrid-published Elt D chemical potential\": {\n", + " \"name\": \"hybrid.elements.D.chempot\",\n", + " \"unit\": \"eV\"\n", + " },\n", + " \"hybrid-published Elt E\": {\n", + " \"name\": \"hybrid.elements.E.name\",\n", + " \"unit\": None\n", + " },\n", + " \"hybrid-published Elt E chemical potential\": {\n", + " \"name\": \"hybrid.elements.E.chempot\",\n", " \"unit\": \"eV\"\n", " },\n", "}" @@ -265,6 +297,8 @@ " contrib[\"data\"][\"info\"].update(\n", " {\"formula\": formula, \"system\": system, \"symmetry\": symmetry}\n", " )\n", + " if identifier == \"mp-2346983\": # mp-id not in server formula list yet\n", + " contrib[\"formula\"] = \"ZnO\"\n", " # defects attachment\n", " defect_rows = df_defect[df_defect[\"Bulk Name\"] == bulk_name]\n", " defects = [\n",