Create Structure

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