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t-0hmura
pdb2reaction

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

2K 10 2
t-0hmura
mlmm-toolkit

mlmm - ML/MM toolkit for enzyme reaction analysis

1K 15 4
hsulab
gdpx

Generating Deep Potential with Python

409 74 11
t-0hmura
amber-mlips

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

335 1 1
t-0hmura
orca-mlips

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

281 4 0
t-0hmura
g16-mlips

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

253 2 2