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@t-0hmura t-0hmura released this 19 Feb 09:35
· 30 commits to main since this release
v1.0.0
d44b428

g16-mlips

MLIP (Machine Learning Interatomic Potential) plugins for Gaussian 16 External 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, gradient, and analytical Hessian to Gaussian 16.

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