Luthaf

rascaline

Computing representations for atomistic machine learning

vesin

Compute neighbor lists for atomistic systems

time-graph

mlip-2023-tutorial

wigners

Calculation of Wigner symbols and related constants

log-once

Helper macros for logging events only once.

alchemical-learning

Ringberg-SummerSchool2022

Chemiscope tutorial for Schloss Ringberg summer school 2022

chemfiles

Modern library for chemistry file reading and writing

chemiscope-materials-cloud

metatensor

Storage format for equivariant atomistic machine learning

scikit-cosmo

A collection of scikit-learn compatible utilities that implement methods developed in the COSMO laboratory

3Dmol.js

WebGL accelerated JavaScript molecular graphics library

archived-rascaline-torch

chemiscope

An interactive structure/property explorer for materials and molecules

guillaume.fraux.fr

My homepage

lammps

Public development project of the LAMMPS MD software package

librascal

A scalable and versatile library to generate representations for atomic-scale learning

llvm-profparser

Mostly complete pure rust implementation of parsing llvm instrumentation profile data

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics trajectories.

metatensor-lj-test

Shifted Lennard-Jones as a metatensor atomistic model, used to test the API integration

Metatensor_jll.jl

nightly-wheels

Build wheels nightly and allow to install them with pip

pytorch

Tensors and Dynamic neural networks in Python with strong GPU acceleration

pytorch-builder

Continuous builder and binary build scripts for pytorch

selw-2022

Equistore tutorial for the Swiss Equivariant Learning Workshop 2022

staged-recipes

A place to submit conda recipes before they become fully fledged conda-forge feedstocks

tarpaulin

A code coverage tool for Rust projects

tox-variables

Yggdrasil

Collection of builder repositories for BinaryBuilder.jl