cclib
github.com/cclib/cclibParsers and algorithms for computational chemistry logfiles.
Sourced from
- Awesome Cheminformatics — github.com/cclib/cclib
- GitHub — github.com/cclib/cclib
Related resources
Molecular dynamics analysis
Another list focuses on Python stuff related to Chemistry.
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)
Quantum chemisttry web platform that brings all the necessary tools to perform quantum chemistry in a user-friendly web interface.
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)
PyTorch toolkit for deep neural networks in atomistic simulations, implementing SchNet, DimeNet++, PaiNN, and GemNet for molecular dynamics and quantum chemistry (900+ stars)