structures_are_equivalent

soda_analyzer.structures_are_equivalent(atoms_a, atoms_b, tolerance=0.001, cell_tolerance=1e-06)

Compare structures using species-aware minimum-image atom matching.

Parameters:

  • atoms_a (ase.Atoms) – First structure to compare.

  • atoms_b (ase.Atoms) – Second structure to compare.

  • tolerance (float, optional) – Maximum matched-atom distance in angstrom, using minimum-image distances. Default: 0.001.

  • cell_tolerance (float, optional) – Cell comparison tolerance in angstrom. Default: 1e-06.

Returns:

bool – True when cells and matched positions agree within the supplied tolerances.

Notes

The comparison is species-aware and allows atom reordering within each species. Periodic minimum-image distances are used when ASE can compute them.