PyRank

Machine Learning Interatomic Potential Python Packages

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

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

2K 30 4
t-0hmura
mlmm-toolkit

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

2K 23 5
hsulab
gdpx

Generating Deep Potential with Python

664 79 10
t-0hmura
amber-mlips

MLIP (Machine Learning Interatomic Potential) plugins for ML/MM MD simulations with AmberTools25.

600 1 1
t-0hmura
orca-mlips

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

536 5 0
t-0hmura
g16-mlips

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

527 2 2
PaddlePaddle
ppmat

Open-source AI infrastructure for materials science

123 126 45