Skip to content

v1.1.0

Choose a tag to compare

View all tags
@t-0hmura t-0hmura released this 20 Feb 23:27
· 19 commits to main since this release
v1.1.0
f9b2b6b

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. An optional implicit-solvent correction (xTB) is also available via --solvent.

Assets 2
Loading