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    52 repositories

    • atomistic-cookbook

      Public
      A collection of simulation recipes for the atomic-scale modeling of materials and molecules
      machine-learningsimulationmodeling
      machine-learningsimulationmodelingmolecular-dynamicsatomistic-simulations
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •8•49•11•7•Updated May 4, 2026May 4, 2026

    • upet

      Public
      Universal interatomic potentials for advanced materials modeling
      machine-learningmolecular-dynamicsmachine-learned-interatomic-potentials
      machine-learningmolecular-dynamicsmachine-learned-interatomic-potentialsuniversal-potential
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •19•201•1•1•Updated May 4, 2026May 4, 2026

    • sphericart

      Public
      Multi-language library for the calculation of spherical harmonics in Cartesian coordinates
      pythonpytorchspherical-harmonics
      pythonpytorchspherical-harmonicsgeometric-deep-learning
      C++
      •
      MIT License
      •16•96•11•2•Updated May 4, 2026May 4, 2026

    • torch-pme

      Public
      Particle-mesh based calculations of long-range interactions in PyTorch
      machine-learningmolecular-dynamicspytorch
      machine-learningmolecular-dynamicspytorchfast-fourier-transformmaterial-scienceelectrostaticsparticle-mesh-ewald
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •9•79•10•1•Updated May 3, 2026May 3, 2026

    • cosmo-tools

      Public
      Scripts, jupyter nbs, and general helpful stuff from COSMO by COSMO
      TeX
      •7•8•0•1•Updated Apr 30, 2026Apr 30, 2026

    • chemiscope

      Public
      An interactive structure/property explorer for materials and molecules
      visualizationwebmolecule
      visualizationwebmoleculematerials-sciencehacktoberfest
      TypeScript
      •
      BSD 3-Clause "New" or "Revised" License
      •43•175•15•2•Updated Apr 28, 2026Apr 28, 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•47•0•1•Updated Apr 22, 2026Apr 22, 2026

    • jax-pme

      Public
      Particle-mesh based calculations of long-range interactions in JAX
      Python
      •3•28•2•2•Updated Apr 18, 2026Apr 18, 2026

    • lorem-jax

      Public
      Learning Long-Range Representations with Equivariant Messages
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •2•7•3•2•Updated Apr 1, 2026Apr 1, 2026

    • toolbox

      Public
      Assorted libraries and utilities for atomistic simulation analysis
      C++
      •7•8•0•0•Updated Apr 1, 2026Apr 1, 2026

    • pamm

      Public
      Tools for the Probabilistic Analysis of Molecular Motifs method
      Fortran
      •
      GNU General Public License v3.0
      •6•8•0•0•Updated Apr 1, 2026Apr 1, 2026

    • torch-spex

      Public
      spherical expansions in torch
      Python
      •3•3•8•2•Updated Apr 1, 2026Apr 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•18•6•2•Updated Mar 30, 2026Mar 30, 2026

    • gle4md

      Public
      Utilities to generate input parameters for Generalized Langevin Equation thermostats
      C++
      •9•8•0•0•Updated Mar 30, 2026Mar 30, 2026

    • .github

      Public
      COSMO Github Page
      3•1•1•0•Updated Mar 30, 2026Mar 30, 2026

    • plumed2

      Public
      C++
      •
      GNU Lesser General Public License v3.0
      •326•2•0•0•Updated Mar 27, 2026Mar 27, 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

    • 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

    • 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

    • nice

      Public archive
      Mathematica
      •
      MIT License
      •3•12•2•1•Updated Apr 15, 2024Apr 15, 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
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