summary_fields

emmet.core.molecules.summary.summary_fields: dict[str, list] = {'bonding': ['bond_types', 'bonds', 'bonds_nometal'], 'metal_binding': ['binding_partial_charges_property_id', 'binding_partial_spins_property_id', 'binding_partial_charges_lot_solvent', 'binding_partial_spins_lot_solvent', 'binding_charge_spin_method', 'binding_bonding_property_id', 'binding_bonding_lot_solvent', 'binding_bonding_method', 'binding_thermo_property_id', 'binding_thermo_lot_solvent', 'binding_thermo_correction_lot_solvent', 'binding_thermo_combined_lot_solvent', 'binding_data'], 'molecules': ['charge', 'spin_multiplicity', 'natoms', 'elements', 'nelements', 'composition', 'composition_reduced', 'formula_alphabetical', 'chemsys', 'symmetry', 'molecules', 'deprecated', 'task_ids', 'species_hash', 'coord_hash', 'inchi', 'inchi_key', 'unique_calc_types', 'unique_task_types', 'unique_levels_of_theory', 'unique_solvents', 'unique_lot_solvents', 'similar_molecules', 'constituent_molecules', 'molecule_levels_of_theory'], 'multipole_moments': ['total_dipole', 'resp_total_dipole'], 'orbitals': ['open_shell'], 'partial_charges': ['partial_charges'], 'partial_spins': ['partial_spins'], 'redox': ['electron_affinity', 'ea_task_id', 'ionization_energy', 'ie_task_id', 'reduction_free_energy', 'red_molecule_id', 'oxidation_free_energy', 'ox_molecule_id', 'reduction_potential', 'oxidation_potential'], 'thermo': ['electronic_energy', 'zero_point_energy', 'total_enthalpy', 'total_entropy', 'free_energy'], 'vibration': ['frequencies']}

dict() -> new empty dictionary dict(mapping) -> new dictionary initialized from a mapping object’s

(key, value) pairs

dict(iterable) -> new dictionary initialized as if via:

d = {} for k, v in iterable:

d[k] = v

dict(**kwargs) -> new dictionary initialized with the name=value pairs

in the keyword argument list. For example: dict(one=1, two=2)