StructureDescriber

class emmet.core.featurization.robocrys.describe.describer.StructureDescriber(describe_mineral=True, describe_component_makeup=True, describe_components=True, describe_symmetry_labels=True, describe_oxidation_states=True, describe_bond_lengths=True, bond_length_decimal_places=2, distorted_tol=0.6, only_describe_cation_polyhedra_connectivity=True, only_describe_bonds_once=True, fmt='raw', return_parts=False)

Bases: object

Parameters:

• describe_mineral (bool)

• describe_component_makeup (bool)

• describe_components (bool)

• describe_symmetry_labels (bool)

• describe_oxidation_states (bool)

• describe_bond_lengths (bool)

• bond_length_decimal_places (int)

• distorted_tol (float)

• only_describe_cation_polyhedra_connectivity (bool)

• only_describe_bonds_once (bool)

• fmt (str)

• return_parts (bool)

describe(condensed_structure)

Convert a condensed structure into a text description.

Return type:

str | dict[str, str]

Parameters:

condensed_structure (dict[str, Any])

Args:

condensed_structure: The condensed structure data, formatted as

produced by StructureCondenser.condense_structure().

Returns:

A description of the structure. If StructureDescriber.return_parts is False, the description will be returned as a str. If it is equal to True, the description will be returned as a dict with the keys ‘mineral’, ‘component_makeup’ and ‘components’, each containing the relevant part of the description.

get_mineral_description()

Gets the mineral name and space group description.

If the structure is a perfect match for a known prototype (e.g. the distance parameter is -1, the mineral name is the prototype name. If a structure is not a perfect match but similar to a known mineral, “-like” will be added to the mineral name. If the structure is a good match to a mineral but contains a different number of element types than the mineral prototype, “-derived” will be added to the mineral name.

Return type:

str

Returns:

The description of the mineral name.

get_component_makeup_summary()

Gets a summary of the makeup of components in a structure.

Return type:

str

Returns:

A description of the number of components and their dimensionalities and orientations.

get_all_component_descriptions()

Gets the descriptions of all components in the structure.

Return type:

str

Returns:

A description of all components in the structure.

get_component_description(component_index, single_component=False)

Gets the descriptions of all sites in a component.

Return type:

str

Parameters:

• component_index (int)

• single_component (bool)

Args:

component_index: The index of the component single_component: Whether the structure contains only a single

component.

Returns:

The description for all sites in the components.

get_site_description(site_index)

Gets a description of the geometry and bonding of a site.

If the site likeness (order parameter) is less than distorted_tol, “distorted” will be added to the geometry description.

Return type:

str

Parameters:

site_index (int)

Args:

site_index: An inequivalent site index.

Returns:

A description of the geometry and bonding of a site.

get_bond_length_description(from_site, to_sites)

Gets a description of the bond lengths between two sets of sites.

Return type:

str

Parameters:

• from_site (int)

• to_sites (list[int])

Args:

from_site: An inequivalent site index. to_sites: A list of site indices. The site indices should

all be for the same element.

Returns:

A description of the bond lengths or an empty string if StructureDescriber.only_describe_bonds_once is True and all all bond lengths have already been described.

get_octahedral_tilt_description(site_index)

Gets a description of octahedral tilting angles between two sites.

Currently only implemented for corner-sharing octahedra. Will throw an error if the two sites are not next nearest neighbors.

Return type:

str

Parameters:

site_index (int)

Args:

site_index: An inequivalent site index.

Returns:

A description of the octahedral tilting angles.