mlip
End-to-end Reaction-Path Modeling from PDB Structures Using Machine-Learning Interatomic Potentials
Machine‑Learning / Molecular‑Mechanics (ML/MM) hybrid calculator and CLI toolset for Mechanistic Investigation of Enzymatic Reactions.
MLIP wrapper for AMBER QM/MM (UMA, ORB, MACE, AIMNet2)
MLIP (Machine Learning Interatomic Potential) plugins for ORCA ExtTool (ProgExt) interface.
MLIP plugins for Gaussian16 External (UMA, ORB, MACE, AIMNet2)
