Model Field Map

The following table maps common chemical data to their locations in MolOP’s data models (File and Frame objects).

Data	Location	Type
Structure	frame.atoms, frame.coords	list[int], NumpyQuantity
Bonds	frame.bonds	list
SMILES	frame.to_SMILES()	str
Total Energy	frame.energies.total_energy	PlainQuantity
SCF Energy	frame.energies.scf_energy	PlainQuantity
Frequencies	frame.vibrations.frequencies	NumpyQuantity
Imaginary Freqs	frame.vibrations.num_imaginary	int
Orbitals	frame.molecular_orbitals	MolecularOrbitals
Charges/Spins	frame.charge_spin_populations	ChargeSpinPopulations
Optimization Status	frame.geometry_optimization_status	GeometryOptimizationStatus
Calculation Status	file.status (last frame) or frame.status	Status
QM Software	file.qm_software	str