amber-mlips

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.

If you use this software, please cite it using the information below.

Impact byBIP!

	selected citations These citations are derived from selected sources. This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).	0
	popularity This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.	Average
	influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).	Average
	impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.	Average

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