FormationEnergyDiagramDocument

pydantic model atomate2.common.schemas.defects.FormationEnergyDiagramDocument

A document for storing a formation energy diagram.

Basically a pydantic version of the FormationEnergyDiagram dataclass with some additional data fields. The pd_entries field is now optional since the workflow will not necessarily have all the entries in the phase diagram computed.

field bulk_entry: ComputedStructureEntry | None = None

The ComputedEntry representing the bulk structure.

field defect_entries: list[DefectEntry] | None = None

The defect entries for the formation energy diagram.

field pd_entries: list[ComputedEntry] | None = None

The entries used to construct the phase diagram.

field vbm: float | None = None

The VBM of the pristine supercell calculation.

field band_gap: float | None = None

The band gap of the pristine supercell calculation.

field inc_inf_values: bool | None = None

Whether or not to include infinite values in the diagram.

field defect: Defect | None = None

The defect for which the diagram is being calculated.

field bulk_sc_dir: str | None = None

The directory name of the pristine supercell calculation.

field defect_sc_dirs: dict[int, str] | None = None

The directory names of the charged defect calculations.

field dielectric: float | list[list[float]] | None = None

The dielectric constant or tensor, can be used to compute finite-size corrections.

classmethod from_formation_energy_diagram(fed, **kwargs)

Create a document from a FormationEnergyDiagram object.

Parameters:

• fed (FormationEnergyDiagram) – The FormationEnergyDiagram object.

• kwargs – Additional keyword arguments to pass to the document.

Return type:

Self

as_formation_energy_diagram(pd_entries=None)

Create a FormationEnergyDiagram object from the document.

Since the pd_entries field is optional, this method allows the user to pass in the phase diagram entries if they are not stored in this document.

Parameters:

• pd_entries (list[ComputedEntry] | None) – The entries used to construct the phase diagram. If None,

• used. (the pd_entries field of the document will be)

Return type:

FormationEnergyDiagram