cclib

Another list focuses on Python stuff related to Chemistry.

E(3)-equivariant neural network interatomic potentials achieving DFT accuracy with up to 1000× less training data than invariant models, foundational architecture behind MACE and Allegro (Harvard, MIT, Nature Communications 2022)

A Python package for protein dynamics analysis

Interaction Fingerprints for protein-ligand complexes and more.

Highly scalable equivariant deep learning interatomic potentials enabling million-atom molecular dynamics simulations with ab initio accuracy, building on E(3)-equivariant architectures for large-scale atomistic modeling (mir-group, MIT License, 480+ stars)

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools.