Generation

Random crystal structure generation via cgenarris.

[generation]
num_structures_per_spg  = 4000
sr                      = 0.95
max_attempts_per_spg    = 10000000
tol                     = 0.01
ucv_mean                = predict
ucv_mult                = 1.5
ucv_std                 = 0.05
max_attempts_per_volume = 10000
spg_distribution_type   = standard
generation_type         = crystal
natural_cutoff_mult     = 1.1
stoichiometry           = [1]
seed                    = 42
lattice_norm_dev        = 0.4
lattice_angle_std       = 8

num_structures_per_spg : int.

Number of structures to generate per space group.

sr : float | default = 0.95.

Specific radius proportion. The close-contact cutoff is this fraction of the sum of atomic van der Waals radii. Also accepted as specific_radius_proportion.

max_attempts_per_spg : int | default = 10000000.

Maximum random attempts per space group before giving up.

tol : float | default = 0.1.

Tolerance passed to spglib for symmetry detection.

ucv_mean : str | float | default = predict.

Mean unit cell volume in \(\mathrm{\AA}^3\). Set to predict to use the built-in PyMoVE ML model. Also accepted as unit_cell_volume_mean.

ucv_std : float | default = 0.05.

Standard deviation of the volume distribution, as a fraction of ucv_mean. Also accepted as unit_cell_volume_std.

ucv_mult : float | default = 1.5.

Multiplier for the predicted unit cell volume. 1.0 uses the raw prediction. Larger values produce larger cells; subsequent rigid press compresses them. Also accepted as volume_mult.

max_attempts_per_volume : int | default = 10000.

Maximum attempts per volume point.

spg_distribution_type : str | list[int] | default = standard.

Space group distribution. standard uses all compatible with 230 space groups. A list of integers (e.g. [14, 19]) restricts generation to those space groups only.

generation_type : str | default = crystal.

Generation mode. Currently only crystal is supported.

Note

Multi-component crystals are coming soon!

natural_cutoff_mult : float | default = 1.1.

Multiplier for covalent radii used to identify molecular bonds. Based on ase.neighborlist.natural_cutoffs. Usually no change needed.

stoichiometry : list[int] | default = [1].

Molecular stoichiometry. [1] for a single-component crystal.

Note

Multi-component crystals are coming soon!

seed : int | default = 42.

Random seed for reproducibility.

lattice_norm_dev : float | default = 0.4.

Standard deviation for lattice norm sampling.

lattice_angle_std : float | default = 8.

Standard deviation (degrees) for lattice angle sampling.