awesome-python-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)

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)

Parsers and algorithms for computational chemistry logfiles.

Pretrained machine-learned force field for (bio)molecular simulations combining the fast SO3krates neural network for semi-local interactions with universal pairwise force fields for short-range repulsion, long-range electrostatics, and dispersion interactions; supports geometry optimization, NVT/NPT/NVE MD, fine-tuning, ASE calculator, and JAX-MD integration (JACS 2025, 218+ stars, MIT License)

In pursuit of the universal functional for density functional theory (DFT), the OneDFT team from Microsoft Research AI for Science has developed the Skala-1.0 exchange-correlation functional, as introduced in Accurate and scalable exchange-correlation with deep learning (arXiv v5), Luise et al.

In pursuit of the universal functional for density functional theory (DFT), the OneDFT team from Microsoft Research AI for Science has developed the Skala-1.1 exchange-correlation functional, as introduced in Accurate and scalable exchange-correlation with deep learning, Luise et al. 2025.