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chemiscope
An interactive structure/property explorer for materials and moleculeslibrascal
A scalable and versatile library to generate representations for atomic-scale learningsphericart
Multi-language library for the calculation of spherical harmonics in Cartesian coordinatesmetatensor
Self-describing sparse tensor data format for atomistic machine learning and beyondsketchmap
Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particularglosim
A Python package to compute similarities between molecules and structuresi-pi-dev_archive
Development version of i-PISA-GPR
kernel-tutorials
A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modelingatomistic-cookbook
The COSMO cookbook contains recipes for atomic-scale modelling for materials and moleculesmetatrain
Training and evaluating machine learning models for atomistic systems.pimd-tutorial
Inputs and hand-outs for a PIMD tutorial based on i-PInice
glosim2
A rehaul of the glosim code, adding new features and removing many unused ones.sparse_accumulation
sphericart_torch
Spherical harmonics in Pytorchpamm
Tools for the Probabilistic Analysis of Molecular Motifs methodgle4md
Utilities to generate input parameters for Generalized Langevin Equation thermostatstoolbox
Assorted libraries and utilities for atomistic simulation analysismops
Mathematical operations with GPU accelerationequisolve
A ML toolkit package utilizing the metatensor data format to build models for the prediction of equivariant properties and gradients.ncenter-reps
A repository showcasing the construction of N-center features and Hamiltonian learningcosmo-tools
Scripts, jupyter nbs, and general helpful stuff from COSMO by COSMOisv
An Interactive Sketch-Map Visualizertorch_spex
Spherical expansions in PyTorchwigner_kernels
marvel-college
Teaching materials for a high-school programming camp.github
COSMO Github Pagelab-cosmo.github.io
Webpages for the code repositories of the Laboratory of Computational Science and Modelling @ EPFLequistore-examples
ch4-manifold-training
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