Get Smiles From Mols

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)