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A molecular structure with associated properties.

Attributes: charge: total charge of the Molecule multiplicity: spin multiplicity of the Molecule atoms: Atom objects representing the atoms in the Molecule cell: PeriodicCell for periodic boundary conditions energy: targeted electronic energy (ground state if no target root), in Hartree scf_iterations: number of SCF iterations scf_completed: indicates that the SCF converged elapsed: time taken for the calculation, in seconds homo_lumo_gap: energy of the HOMO-LUMO gap, in eV gradient: energy gradient with respect to position, in Hartree/Å stress: stress matrix velocities: velocities of the atoms, in Å/fs mulliken_charges: Mulliken charges mulliken_spin_densities: Mulliken spin densities dipole: dipole moment, in Debye vibrational_modes: vibrations; see https://docs.rowansci.com/science/quantum-chemistry/frequencies-and-thermochemistry zero_point_energy: zero-point energy, in Hartree thermal_energy_corr: ZPE + non-zero-temperature effects, in Hartree thermal_enthalpy_corr: thermal_energy_corr + pV, in Hartree thermal_free_energy_corr: thermal_enthalpy_corr - 298.15 x S, in Hartree excited_state_energies: absolute energies per root [root 0 (typically ground state), root 1, ...], in Hartree; meaningful only in multistate regime oscillator_strengths: transition strengths from ground state per root [root 0 (typically ground state), root 1, ...]; ground-to-ground defined as 0 rotatory_strengths: signed velocity-gauge ECD rotatory strengths per root [root 0, root 1, ...], in 10⁻⁴⁰ esu²·cm²; ground-to-ground defined as 0 cosmo_rs_data: COSMO-RS solvation free energy and its component breakdown symmetry: space group number (1–230) or point group symbol x_ray_diffraction_peaks: XRD reflections as (h, k, l, intensity in a.u.) tuples band_structure: electronic band structure and density of states (periodic systems only) elastic_tensor: elastic stiffness matrix in GPa, Voigt order xx yy zz yz xz xy smiles: SMILES corresponding to the Molecule calculation_index: index in a calculation output name: molecule's name metadata: any other associated data

Unit cell for periodic systems.

Attributes: lattice_vectors: 3x3 matrix of lattice vectors, in Å is_periodic: periodicity in each dimension

COSMO-RS solvation free energy and its component breakdown.

Components are signed as they enter ΔG_solv and sum to solvation_free_energy.

Attributes: solvent: solvent ΔG_solv refers to temperature: temperature, in K parameterization: COSMO-RS parameter set e_diel: dielectric energy E_COSMO - E_gas, in Hartree mu_res: residual chemical potential RT ln γ_res^∞, in Hartree mu_comb: combinatorial chemical potential RT ln γ_comb^∞, in Hartree g_disp: cavity-formation and dispersion term, in Hartree ring_correction: ring correction, in Hartree standard_state: mole fraction to molarity correction, in Hartree eta: global offset, in Hartree n_rings: rings in solute gas_phase_energy: gas-phase SCF total energy, in Hartree

Electronic band structure for a periodic system.

Eigenvalues are shifted so the Fermi level is at 0.

Attributes: kpoint_distances: cumulative distances along the k-path, in units of 2π/Å; length = n_kpoints eigenvalues: eigenvalues in Hartree (Fermi level = 0); shape (n_bands, n_kpoints) high_symmetry_points: high-symmetry k-point labels and their cumulative path distances in 2π/Å (e.g. [("Γ", 0.0), ("X", 1.23)]) total_density_of_states: density of states from a separate uniform k-mesh; list of (energy in Hartree, k-weighted count) pairs (Fermi level = 0) band_gap: band gap in Hartree valence_band_maximum: valence band maximum in Hartree (Fermi level = 0) conduction_band_minimum: conduction band minimum in Hartree (Fermi level = 0)