ChargeComparisons¶

pydantic model atomate2.lobster.schemas.ChargeComparisons[source]¶

Model describing the charges field in the CalcQualitySummary model.

field bva_mulliken_agree: bool | None = None¶: Bool indicating whether atoms classification as cation or anion based on Mulliken charge signs of LOBSTER agree with BVA analysis

field bva_loewdin_agree: bool | None = None¶: Bool indicating whether atoms classification as cations or anions based on Loewdin charge signs of LOBSTER agree with BVA analysis