best_lot

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

Return the best level of theory used within a MoleculeDoc

Parameters:

• mol_doc (MoleculeDoc) – MoleculeDoc

• 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

Return type:

str

Returns:

string representation of LevelOfTheory