Evaluator

class motep.evaluate.Evaluator(mtp_data: MTPData, engine: str = 'cext', *, relax_magmoms: bool | None = None, comm: DummyMPIComm = <motep.parallel.DummyMPIComm object>)

Bases: object

Evaluator for MTP potential on test data.

evaluate(images: list[Atoms]) → list[Atoms]

Run MTP calculations on images.

Parameters:

images (list[Atoms]) – List of ASE Atoms objects with targets stored in atoms.calc.targets.

Returns:

Images with computed results from MTP potential.

Return type:

list[Atoms]