Repositories list

• lorem-jax

  Public
  Learning Long-Range Representations with Equivariant Messages

  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •1•6•2•0•Updated Mar 27, 2026Mar 27, 2026

• plumed2

  Public
  C++

  •

  GNU Lesser General Public License v3.0

  •321•2•0•0•Updated Mar 27, 2026Mar 27, 2026

• upet

  Public
  Universal interatomic potentials for advanced materials modeling

  machine-learningmolecular-dynamicsmachine-learned-interatomic-potentials+ 1

  machine-learningmolecular-dynamicsmachine-learned-interatomic-potentialsuniversal-potential

  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •16•186•1•0•Updated Mar 27, 2026Mar 27, 2026

• sphericart

  Public
  Multi-language library for the calculation of spherical harmonics in Cartesian coordinates

  pythonpytorchspherical-harmonics+ 1

  pythonpytorchspherical-harmonicsgeometric-deep-learning

  C++

  •

  MIT License

  •17•95•14•1•Updated Mar 26, 2026Mar 26, 2026

• atomistic-cookbook

  Public
  A collection of simulation recipes for the atomic-scale modeling of materials and molecules

  machine-learningsimulationmodeling+ 2

  machine-learningsimulationmodelingmolecular-dynamicsatomistic-simulations

  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •8•47•11•5•Updated Mar 25, 2026Mar 25, 2026

• chemiscope

  Public
  An interactive structure/property explorer for materials and molecules

  visualizationwebmolecule+ 2

  visualizationwebmoleculematerials-sciencehacktoberfest

  TypeScript

  •

  BSD 3-Clause "New" or "Revised" License

  •43•173•13•1•Updated Mar 24, 2026Mar 24, 2026

• .github

  Public
  COSMO Github Page

  3•1•1•0•Updated Mar 20, 2026Mar 20, 2026

• jax-pme

  Public
  Particle-mesh based calculations of long-range interactions in JAX

  Python

  •3•26•2•0•Updated Mar 11, 2026Mar 11, 2026

• torch-pme

  Public
  Particle-mesh based calculations of long-range interactions in PyTorch

  machine-learningmolecular-dynamicspytorch+ 4

  machine-learningmolecular-dynamicspytorchfast-fourier-transformmaterial-scienceelectrostaticsparticle-mesh-ewald

  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •9•78•10•1•Updated Mar 5, 2026Mar 5, 2026

• flashmd

  Public
  A universal ML model to predict molecular dynamics trajectories with long time steps

  machine-learningmolecular-dynamicsgraph-neural-networks

  machine-learningmolecular-dynamicsgraph-neural-networks

  Python

  •

  Apache License 2.0

  •5•43•0•1•Updated Mar 1, 2026Mar 1, 2026

• shiftml

  Public
  A python package for the prediction of chemical shieldings of organic solids and beyond.

  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •4•17•6•2•Updated Feb 19, 2026Feb 19, 2026

• cosmo-tools

  Public
  Scripts, jupyter nbs, and general helpful stuff from COSMO by COSMO

  TeX

  •7•8•0•1•Updated Feb 10, 2026Feb 10, 2026

• matbench-discovery

  Public
  An evaluation framework for machine learning models simulating high-throughput materials discovery.

  Python

  •

  MIT License

  •54•0•0•0•Updated Jan 11, 2026Jan 11, 2026

• cluster-tutorials

  Public
  Tutorials and code snippets for tasks on HPC clusters

  Shell

  •0•0•0•1•Updated Jan 6, 2026Jan 6, 2026

• 2025-pet-mad-finetuning-workshop

  Public archive
  Jupyter Notebook

  •0•4•0•0•Updated Nov 24, 2025Nov 24, 2025

• torch-spex

  Public
  spherical expansions in torch

  Python

  •3•3•5•3•Updated Nov 17, 2025Nov 17, 2025

• i-pi

  Public
  i-PI: a universal force engine

  Python

  •141•9•0•0•Updated Oct 5, 2025Oct 5, 2025

• lab-cosmo.github.io

  Public
  Webpages for the code repositories of the Laboratory of Computational Science and Modelling @ EPFL

  Python

  •1•1•0•0•Updated Aug 7, 2025Aug 7, 2025

• rholearn

  Public archive
  Learning and predicting electronic densities decomposed on a basis and global electronic densities of states at DFT accuracy

  Python

  •

  MIT License

  •2•3•0•0•Updated May 6, 2025May 6, 2025

• gle4md

  Public
  Utilities to generate input parameters for Generalized Langevin Equation thermostats

  C++

  •9•8•0•0•Updated Mar 27, 2025Mar 27, 2025

• pet-neighbors-convert

  Public archive
  A minimalistic repository containing a C++ extension for PET model, which helps reordering the list of neighbors during the message passing

  C++

  •

  BSD 3-Clause "New" or "Revised" License

  •0•0•0•0•Updated Feb 15, 2025Feb 15, 2025

• pet

  Public archive
  Point Edge Transformer

  Python

  •

  MIT License

  •9•0•2•0•Updated Nov 27, 2024Nov 27, 2024

• lammps

  Public
  Internal COSMO developments of LAMMPS source

  C++

  •

  GNU General Public License v2.0

  •2k•1•0•0•Updated Nov 20, 2024Nov 20, 2024

• sketchmap

  Public
  Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular

  C++

  •

  GNU General Public License v3.0

  •11•48•4•3•Updated Sep 30, 2024Sep 30, 2024

• mops

  Public archive
  Mathematical operations with GPU acceleration

  C++

  •

  BSD 3-Clause "New" or "Revised" License

  •0•9•9•3•Updated Jun 12, 2024Jun 12, 2024

• pamm

  Public
  Tools for the Probabilistic Analysis of Molecular Motifs method

  Fortran

  •

  GNU General Public License v3.0

  •6•7•0•0•Updated May 28, 2024May 28, 2024

• nice

  Public archive
  Mathematica

  •

  MIT License

  •3•12•2•1•Updated Apr 15, 2024Apr 15, 2024

• toolbox

  Public
  Assorted libraries and utilities for atomistic simulation analysis

  C++

  •7•8•0•0•Updated Mar 19, 2024Mar 19, 2024

• cosmoducation

  Public
  Educational materials for teaching the fundamentals of representations at the atomic-scale.

  0•0•0•1•Updated Feb 27, 2024Feb 27, 2024

• GCH

  Public archive
  Public repository for the generalized convex hull construction (GCH).

  Python

  •

  GNU General Public License v3.0

  •4•0•0•1•Updated Feb 7, 2024Feb 7, 2024