Laboratory of Computational Science and Modeling

All

49 repositories

sphericart
Public
Multi-language library for the calculation of spherical harmonics in Cartesian coordinates
spherical-harmonics geometric-deep-learning python pytorch
C++
•
MIT License
•15•83•18•5•Updated Apr 12, 2025Apr 12, 2025
chemiscope
Public
An interactive structure/property explorer for materials and molecules
web molecule materials-science hacktoberfest visualization
TypeScript
•
BSD 3-Clause "New" or "Revised" License
•37•142•35•3•Updated Apr 11, 2025Apr 11, 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
•2•18•0•4•Updated Apr 11, 2025Apr 11, 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
•2•43•13•1•Updated Apr 10, 2025Apr 10, 2025
cosmo-tools
Public
Scripts, jupyter nbs, and general helpful stuff from COSMO by COSMO
TeX
•6•4•0•0•Updated Apr 8, 2025Apr 8, 2025
plumed2
Public
C++
•
GNU Lesser General Public License v3.0
•298•1•0•0•Updated Apr 8, 2025Apr 8, 2025
pet-mad
Public
PET-MAD, a universal interatomic potential for advanced materials modeling
machine-learning molecular-dynamics machine-learned-interatomic-potentials universal-potential
Python
•
BSD 3-Clause "New" or "Revised" License
•2•55•0•0•Updated Apr 8, 2025Apr 8, 2025
i-pi
Public
i-PI: a universal force engine
Python
•119•8•0•0•Updated Apr 5, 2025Apr 5, 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
•2•0•2•1•Updated Mar 30, 2025Mar 30, 2025
torch-spex
Public
spherical expansions in torch
Python
•3•1•4•3•Updated Mar 27, 2025Mar 27, 2025
gle4md
Public
Utilities to generate input parameters for Generalized Langevin Equation thermostats
C++
•9•7•0•0•Updated Mar 27, 2025Mar 27, 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 Mar 11, 2025Mar 11, 2025
rholearn
Public
Learning and predicting electronic densities decomposed on a basis and global electronic densities of states at DFT accuracy
Python
•
MIT License
•1•3•0•0•Updated Feb 26, 2025Feb 26, 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
jax-pme
Public
Particle-mesh based calculations of long-range interactions in JAX
Python
•0•16•0•0•Updated Feb 13, 2025Feb 13, 2025
.github
Public
COSMO Github Page
3•1•1•0•Updated Jan 9, 2025Jan 9, 2025
pet
Public
Point Edge Transformer
Python
•
MIT License
•7•0•2•0•Updated Nov 27, 2024Nov 27, 2024
lammps
Public
Internal COSMO developments of LAMMPS source
C++
•
GNU General Public License v2.0
•1.8k•1•0•0•Updated Nov 20, 2024Nov 20, 2024
cluster-tutorials
Public
Shell
•0•0•0•1•Updated Oct 9, 2024Oct 9, 2024
sketchmap
Public
Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular
C++
•
GNU General Public License v3.0
•10•46•3•1•Updated Sep 30, 2024Sep 30, 2024
gromacs
Public
C++
•
GNU Lesser General Public License v2.1
•344•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
•
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
•
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++
•
GNU Lesser General Public License v2.1
•18•80•100•16•Updated Jan 11, 2024Jan 11, 2024
isv
Public archive
An Interactive Sketch-Map Visualizer
JavaScript
•
MIT License
•1•3•1•0•Updated Nov 13, 2023Nov 13, 2023
kernel-tutorials
Public
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
•9•21•2•1•Updated Oct 27, 2023Oct 27, 2023