v1.0.0

amber-mlips

MLIP (Machine Learning Interatomic Potential) wrapper for AMBER QM/MM via sander EXTERN interface.

Four model families are currently supported:

• UMA (fairchem) — default model: uma-s-1p1
• ORB (orb-models) — default model: orb-v3-conservative-omol
• MACE (mace) — default model: MACE-OMOL-0
• AIMNet2 (aimnetcentral) — default model: aimnet2

All backends provide energy and gradient for AMBER QM/MM molecular dynamics and optimization.
An optional point-charge embedding correction with xTB is available via --embedcharge.