get_reconstructed_structure
- emmet.core.featurization.robocrys.condense.component.get_reconstructed_structure(components, simplify_molecules=True)
Reconstructs a structure from a list of components.
Has the option to simplify molecular components into a single site positioned at the centre of mass of the molecular. If using this option, the components must have been generated with
inc_molecule_graph=True.- Return type:
Structure- Parameters:
components (list[dict[str, Any]])
simplify_molecules (bool)
- Args:
- components: A list of structure components, generated using
pymatgen.analysis.dimensionality.get_structure_components, withinc_molecule_graph=True.- simplify_molecules: Whether to simplify the molecular components into
a single site positioned at the centre of mass of the molecule.
- Returns:
The reconstructed structure.