Laboratory of Computational Science and Modeling

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51 repositories

sphericart
Public
Multi-language library for the calculation of spherical harmonics in Cartesian coordinates
python pytorch spherical-harmonics geometric-deep-learning
C++
•
MIT License
•16•88•15•1•Updated Oct 31, 2025Oct 31, 2025
chemiscope
Public
An interactive structure/property explorer for materials and molecules
visualization web molecule materials-science hacktoberfest
TypeScript
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BSD 3-Clause "New" or "Revised" License
•40•157•39•3•Updated Oct 30, 2025Oct 30, 2025
pet-mad
Public
A universal interatomic potential for advanced materials modeling
machine-learning molecular-dynamics machine-learned-interatomic-potentials universal-potential
Python
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BSD 3-Clause "New" or "Revised" License
•6•73•3•4•Updated Oct 30, 2025Oct 30, 2025
flashmd
Public
A universal ML model to predict molecular dynamics trajectories with long time steps
machine-learning molecular-dynamics graph-neural-networks
Python
•
Apache License 2.0
•4•22•0•0•Updated Oct 28, 2025Oct 28, 2025
jax-pme
Public
Particle-mesh based calculations of long-range interactions in JAX
Python
•1•19•0•0•Updated Oct 27, 2025Oct 27, 2025
atomistic-cookbook
Public
A collection of simulation recipes for the atomic-scale modeling of materials and molecules
machine-learning simulation modeling molecular-dynamics atomistic-simulations
Python
•
BSD 3-Clause "New" or "Revised" License
•4•30•6•4•Updated Oct 27, 2025Oct 27, 2025
shiftml
Public
A python package for the prediction of chemical shieldings of organic solids and beyond.
Python
•
BSD 3-Clause "New" or "Revised" License
•3•13•6•2•Updated Oct 27, 2025Oct 27, 2025
torch-pme
Public
Particle-mesh based calculations of long-range interactions in PyTorch
machine-learning molecular-dynamics pytorch fast-fourier-transform material-science electrostatics particle-mesh-ewald
Python
•
BSD 3-Clause "New" or "Revised" License
•7•63•9•1•Updated Oct 22, 2025Oct 22, 2025
i-pi
Public
i-PI: a universal force engine
Python
•132•9•0•0•Updated Oct 5, 2025Oct 5, 2025
torch-spex
Public
spherical expansions in torch
Python
•3•3•5•3•Updated Oct 1, 2025Oct 1, 2025
matbench-discovery
Public
An evaluation framework for machine learning models simulating high-throughput materials discovery.
Python
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MIT License
•48•0•0•1•Updated Sep 15, 2025Sep 15, 2025
cosmo-tools
Public
Scripts, jupyter nbs, and general helpful stuff from COSMO by COSMO
TeX
•7•7•0•0•Updated Aug 17, 2025Aug 17, 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
plumed2
Public
C++
•
GNU Lesser General Public License v3.0
•313•2•0•0•Updated Jul 26, 2025Jul 26, 2025
cluster-tutorials
Public
Tutorials and code snippets for tasks on HPC clusters
Shell
•0•0•0•1•Updated Jul 17, 2025Jul 17, 2025
.github
Public
COSMO Github Page
3•1•1•0•Updated Jul 15, 2025Jul 15, 2025
rholearn
Public
Learning and predicting electronic densities decomposed on a basis and global electronic densities of states at DFT accuracy
Python
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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•7•0•0•Updated Mar 27, 2025Mar 27, 2025
pet-neighbors-convert
Public
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
Point Edge Transformer
Python
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MIT License
•8•0•2•0•Updated Nov 27, 2024Nov 27, 2024
lammps
Public
Internal COSMO developments of LAMMPS source
C++
•
GNU General Public License v2.0
•1.9k•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++
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GNU General Public License v3.0
•11•46•3•3•Updated Sep 30, 2024Sep 30, 2024
gromacs
Public
C++
•
GNU Lesser General Public License v2.1
•362•0•0•0•Updated Jun 26, 2024Jun 26, 2024
mops
Public
Mathematical operations with GPU acceleration
C++
•
BSD 3-Clause "New" or "Revised" License
•0•8•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
Mathematica
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MIT License
•3•12•2•1•Updated Apr 15, 2024Apr 15, 2024
toolbox
Public
Assorted libraries and utilities for atomistic simulation analysis
C++
•7•7•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
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GNU General Public License v3.0
•4•0•0•1•Updated Feb 7, 2024Feb 7, 2024
librascal
Public
A scalable and versatile library to generate representations for atomic-scale learning
C++
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GNU Lesser General Public License v2.1
•18•82•100•16•Updated Jan 11, 2024Jan 11, 2024