Cookiecutter for Computational Molecular Sciences

Deep learning package for many-body potential energy representation and molecular dynamics, achieving quantum-mechanical accuracy with classical MD efficiency (DeepModeling, Gordon Bell Prize 2020, 1.9k+ stars)

Another list focuses on Python stuff related to Chemistry.

An object-oriented, webGL based JavaScript library for online molecular visualization.

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)

OpenChem is a deep learning toolkit for Computational Chemistry with PyTorch backend.

Curated list of atomistic ML projects for materials science