atomate2.forcefields.jobs

Job to relax a structure using a force field (aka an interatomic potential).

Functions

forcefield_job

Decorate the make method of forcefield job makers.

Classes

CHGNetRelaxMaker	Maker to perform a relaxation using the CHGNet ML force field.
CHGNetStaticMaker	Maker to calculate forces and stresses using the CHGNet force field.
ForceFieldRelaxMaker	Base Maker to calculate forces and stresses using any force field.
ForceFieldStaticMaker	Maker to calculate forces and stresses using any force field.
GAPRelaxMaker	Base Maker to calculate forces and stresses using a GAP potential.
GAPStaticMaker	Base Maker to calculate forces and stresses using a GAP potential.
M3GNetRelaxMaker	Maker to perform a relaxation using the M3GNet ML force field.
M3GNetStaticMaker	Maker to calculate forces and stresses using the M3GNet force field.
MACERelaxMaker	Maker to perform a relaxation using the MACE-MP-0 medium ML force field.
MACEStaticMaker	Maker to calculate forces and stresses using the MACE-MP-0 force field.
NEPRelaxMaker	Base Maker to calculate forces and stresses using a NEP potential.
NEPStaticMaker	Base Maker to calculate forces and stresses using a NEP potential.
NequipRelaxMaker	Maker to perform a relaxation using a Nequip force field.
NequipStaticMaker	Maker to calculate energies, forces and stresses using a nequip force field.
SevenNetRelaxMaker	Maker to perform a relaxation using the SevenNet ML force field.
SevenNetStaticMaker	Maker to calculate forces and stresses using the SevenNet force field.
TYPE_CHECKING	bool(x) -> bool