evaluate_lot

emmet.core.qchem.molecule.evaluate_lot(lot, funct_scores=SETTINGS.QCHEM_FUNCTIONAL_QUALITY_SCORES, basis_scores=SETTINGS.QCHEM_BASIS_QUALITY_SCORES, solvent_scores=SETTINGS.QCHEM_SOLVENT_MODEL_QUALITY_SCORES)

Score the various components of a level of theory (functional, basis set, and solvent model), where a lower score is better than a higher score.

Parameters:

  • lot (LevelOfTheory | str) – Level of theory to be evaluated

  • funct_scores (dict[str, int]) – Scores for various density functionals

  • basis_scores (dict[str, int]) – Scores for various basis sets

  • solvent_scores (dict[str, int]) – Scores for various implicit solvent models

Returns: