DosComparisons

pydantic model atomate2.lobster.schemas.DosComparisons

Model describing the DOS comparisons field in the CalcQualitySummary model.

field tanimoto_orb_s: float | None = None

Tanimoto similarity index between s orbital of VASP and LOBSTER DOS

field tanimoto_orb_p: float | None = None

Tanimoto similarity index between p orbital of VASP and LOBSTER DOS

field tanimoto_orb_d: float | None = None

Tanimoto similarity index between d orbital of VASP and LOBSTER DOS

field tanimoto_orb_f: float | None = None

Tanimoto similarity index between f orbital of VASP and LOBSTER DOS

field tanimoto_summed: float | None = None

Tanimoto similarity index for summed PDOS between VASP and LOBSTER

field e_range: list[float | None] [Required]

Energy range used for evaluating the Tanimoto similarity index

field n_bins: int | None = None

Number of bins used for discretizing the VASP and LOBSTER PDOS(Affects the Tanimoto similarity index)