v1.1.1

• Increase server idle timeout from 600 to 1500 seconds

v1.1.0

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.

v1.0.0

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.

v0.1.0

g16-mlips

MLIP (Machine Learning Interatomic Potential) plugins for Gaussian 16 External interface.