emmet.core.qchem.molecule

Core definition of a Molecule Document

Functions

`best_lot`	Return the best level of theory used within a MoleculeDoc
`evaluate_lot`	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.
`evaluate_task`	Helper function to order optimization calcs by - Level of theory - Electronic energy
`evaluate_task_entry`	Helper function to order optimization calcs by - Level of theory - Electronic energy

Classes

`MoleculeDoc`
`openbabel`