atomate2.forcefields.flows.mpmorph

Define MPMorph flows for interatomic forcefields.

For information about the current flows, contact: - Bryant Li (@BryantLi-BLI) - Aaron Kaplan (@esoteric-ephemera) - Max Gallant (@mcgalcode)

Classes

FastQuenchMLFFMDMaker

Fast quench from high temperature to 0K structures with forcefields.

MPMorphMLFFMDMaker

Define a ML ForceField MPMorph flow.

SlowQuenchMLFFMDMaker

Slow quench from high to low temperature using ForceFieldMDMaker.

TYPE_CHECKING

bool(x) -> bool