cclib
Molecular Dynamics
Parsers and algorithms for computational chemistry logfiles.
- Repository
- github.com/cclib/cclib
Source attribution
- Awesome Cheminformatics — github.com/cclib/cclib
Related resources
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
Experiments with expanded ensembles to explore chemical space.
Analysis of molecular dynamics trajectories.