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

pdb2reaction - Automated enzyme reaction path elucidation from PDB structures

2K 10 2
t-0hmura
mlmm-toolkit

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

483 16 4
t-0hmura
amber-mlips

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

367 1 1
hsulab
gdpx

Automate computational chemistry/materials sciance and machine learning interatomic potential training workflow.

270 74 11
t-0hmura
orca-mlips

MLIP plugins for ORCA ExtTool (UMA, ORB, MACE, AIMNet2)

251 4 0
t-0hmura
g16-mlips

MLIP (Machine Learning Interatomic Potential) plugins for Gaussian 16 External interface.

251 2 2