maml.apps.bowsr.model package

Energy surrogate model.

class maml.apps.bowsr.model.EnergyModel()

Bases: object

Base energy model class. For any model used in BOWSR, it has to have a predict_energy method that returns a float.

predict_energy(structure: Structure)

Predict the energy of a structure :param structure: Pymatgen Structure object.

Returns: (float) energy value.

maml.apps.bowsr.model.base module

Base class that expose a predict_energy method.

class maml.apps.bowsr.model.base.EnergyModel()

Bases: object

Base energy model class. For any model used in BOWSR, it has to have a predict_energy method that returns a float.

predict_energy(structure: Structure)

Predict the energy of a structure :param structure: Pymatgen Structure object.

Returns: (float) energy value.

maml.apps.bowsr.model.cgcnn module

CGCNN Wrapper.

maml.apps.bowsr.model.dft module

DFT wrapper.

class maml.apps.bowsr.model.dft.DFT(exe_path: str | None = None)

Bases: EnergyModel

DFT static calculation wrapped as energy model.

predict_energy(structure: Structure)

Predict energy from structure.

• Parameters structure – (pymatgen Structure).

Returns: float

maml.apps.bowsr.model.megnet module

megnet model wrapper implementation.