ChemistryAtlas Code
mir-group/nequip
Molecular simulation and atomistic MLGitHubsource codeatomistic-simulationscomputational-chemistrydeep-learningdrug-discoveryforce-fieldsinteratomic-potentialsmachine-learningmaterials-sciencemolecular-dynamics
NequIP is a code for building E(3)-equivariant interatomic potentials
Why it is useful: Molecular simulation and atomistic ML repository for chemistry, cheminformatics, molecular ML, simulation, synthesis, or drug discovery workflows.
GitHub signals: 920 stars, 212 forks, primary language: Python.
Homepage: https://pubs.rsc.org/en/content/articlehtml/2026/dd/d5dd00423c
Citation: GitHub repository: mir-group/nequip