ml_phonon_maker_preparation

autoplex.data.phonons.utils.ml_phonon_maker_preparation(calculator_kwargs, relax_maker_kwargs, static_maker_kwargs, bulk_relax_maker, phonon_displacement_maker, static_energy_maker)

Prepare the MLPhononMaker for the respective MLIP model.

bulk_relax_maker: .ForceFieldRelaxMaker or None

A maker to perform a tight relaxation on the bulk. Set to None to skip the bulk relaxation

static_energy_maker: .ForceFieldStaticMaker or None

A maker to perform the computation of the DFT energy on the bulk. Set to None to skip the static energy computation

phonon_displacement_maker: .ForceFieldStaticMaker or None

Maker used to compute the forces for a supercell.

relax_maker_kwargs: dict

Keyword arguments that can be passed to the RelaxMaker.

static_maker_kwargs: dict

Keyword arguments that can be passed to the StaticMaker.

Parameters:

• calculator_kwargs (dict) –

• relax_maker_kwargs (dict | None) –

• static_maker_kwargs (dict | None) –

• bulk_relax_maker (ForceFieldRelaxMaker) –

• phonon_displacement_maker (ForceFieldStaticMaker) –

• static_energy_maker (ForceFieldStaticMaker) –

Return type:

tuple[ForceFieldRelaxMaker | None, ForceFieldStaticMaker | None, ForceFieldStaticMaker | None]