PyRank

Machine Learning Interatomic Potential Python Packages

Python packages with the GitHub topic machine-learning-interatomic-potential. Sorted by relevance, with stars and monthly downloads.
t-0hmura
pdb2reaction

End-to-end Reaction-Path Modeling from PDB Structures Using Machine-Learning Interatomic Potentials

1K 15 2
t-0hmura
mlmm-toolkit

Machine‑Learning / Molecular‑Mechanics (ML/MM) hybrid calculator and CLI toolset for Mechanistic Investigation of Enzymatic Reactions.

1K 17 5
t-0hmura
amber-mlips

MLIP wrapper for AMBER QM/MM (UMA, ORB, MACE, AIMNet2)

422 1 1
hsulab
gdpx

Generating Deep Potential with Python

362 76 11
t-0hmura
orca-mlips

MLIP (Machine Learning Interatomic Potential) plugins for ORCA ExtTool (ProgExt) interface.

351 4 0
t-0hmura
g16-mlips

MLIP plugins for Gaussian16 External (UMA, ORB, MACE, AIMNet2)

285 2 2