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    • i-pi

      Public
      i-PI: a universal force engine
      Python
      116800Updated Dec 24, 2024Dec 24, 2024
    • torch-pme

      Public
      Particle-mesh based calculations of long-range interactions in PyTorch
      Python
      BSD 3-Clause "New" or "Revised" License
      128104Updated Dec 23, 2024Dec 23, 2024
    • rholearn

      Public
      Learning and predicting electronic densities decomposed on a basis and global electronic densities of states at DFT accuracy
      Python
      MIT License
      0200Updated Dec 23, 2024Dec 23, 2024
    • Multi-language library for the calculation of spherical harmonics in Cartesian coordinates
      C++
      MIT License
      1375195Updated Dec 22, 2024Dec 22, 2024
    • A cookbook with recipes for atomic-scale modeling of materials and molecules
      Python
      BSD 3-Clause "New" or "Revised" License
      11715Updated Dec 22, 2024Dec 22, 2024
    • jax-pme

      Public
      Particle-mesh based calculations of long-range interactions in JAX
      Python
      01100Updated Dec 6, 2024Dec 6, 2024
    • pet

      Public
      Point Edge Transformer
      Python
      MIT License
      6020Updated Nov 27, 2024Nov 27, 2024
    • ShiftML

      Public
      A python package for the prediction of chemical shieldings of organic solids and beyond.
      Python
      BSD 3-Clause "New" or "Revised" License
      0011Updated Nov 26, 2024Nov 26, 2024
    • lammps

      Public
      Internal COSMO developments of LAMMPS source
      C++
      GNU General Public License v2.0
      1.7k100Updated Nov 20, 2024Nov 20, 2024
    • An interactive structure/property explorer for materials and molecules
      TypeScript
      BSD 3-Clause "New" or "Revised" License
      34136372Updated Nov 14, 2024Nov 14, 2024
    • gle4md

      Public
      Utilities to generate input parameters for Generalized Langevin Equation thermostats
      C++
      9700Updated Oct 26, 2024Oct 26, 2024
    • plumed2

      Public
      C++
      GNU Lesser General Public License v3.0
      296100Updated Oct 14, 2024Oct 14, 2024
    • Shell
      0001Updated Oct 9, 2024Oct 9, 2024
    • .github

      Public
      COSMO Github Page
      3110Updated Oct 7, 2024Oct 7, 2024
    • sketchmap

      Public
      Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular
      C++
      GNU General Public License v3.0
      104631Updated Sep 30, 2024Sep 30, 2024
    • Webpages for the code repositories of the Laboratory of Computational Science and Modelling @ EPFL
      Python
      1100Updated Sep 29, 2024Sep 29, 2024
    • gromacs

      Public
      C++
      GNU Lesser General Public License v2.1
      335000Updated Jun 26, 2024Jun 26, 2024
    • mops

      Public
      Mathematical operations with GPU acceleration
      C++
      BSD 3-Clause "New" or "Revised" License
      1793Updated Jun 12, 2024Jun 12, 2024
    • pamm

      Public
      Tools for the Probabilistic Analysis of Molecular Motifs method
      Fortran
      GNU General Public License v3.0
      6700Updated May 28, 2024May 28, 2024
    • Scripts, jupyter nbs, and general helpful stuff from COSMO by COSMO
      TeX
      6400Updated May 24, 2024May 24, 2024
    • nice

      Public
      Mathematica
      MIT License
      31221Updated Apr 15, 2024Apr 15, 2024
    • Spherical expansions in PyTorch
      Python
      2373Updated Mar 28, 2024Mar 28, 2024
    • toolbox

      Public
      Assorted libraries and utilities for atomistic simulation analysis
      C++
      7700Updated Mar 19, 2024Mar 19, 2024
    • Educational materials for teaching the fundamentals of representations at the atomic-scale.
      0001Updated Feb 27, 2024Feb 27, 2024
    • GCH

      Public archive
      Public repository for the generalized convex hull construction (GCH).
      Python
      GNU General Public License v3.0
      4001Updated Feb 7, 2024Feb 7, 2024
    • librascal

      Public
      A scalable and versatile library to generate representations for atomic-scale learning
      C++
      GNU Lesser General Public License v2.1
      178010016Updated Jan 11, 2024Jan 11, 2024
    • isv

      Public archive
      An Interactive Sketch-Map Visualizer
      JavaScript
      MIT License
      1310Updated Nov 13, 2023Nov 13, 2023
    • A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling
      Jupyter Notebook
      GNU Lesser General Public License v3.0
      92021Updated Oct 27, 2023Oct 27, 2023
    • equisolve

      Public archive
      A ML toolkit package utilizing the metatensor data format to build models for the prediction of equivariant properties and gradients.
      Python
      BSD 3-Clause "New" or "Revised" License
      15196Updated Oct 27, 2023Oct 27, 2023
    • Python
      11131Updated Oct 10, 2023Oct 10, 2023