pymatgen.io.ase module

class AseAtomsAdaptor[source]

Bases: object

Adaptor serves as a bridge between ASE Atoms and pymatgen structure.

static get_atoms(structure, **kwargs)[source]

Returns ASE Atoms object from pymatgen structure.

Parameters:
  • structure – pymatgen.core.structure.Structure
  • **kwargs – other keyword args to pass into the ASE Atoms constructor
Returns:

ASE Atoms object

static get_structure(atoms, cls=None)[source]

Returns pymatgen structure from ASE Atoms.

Parameters:
  • atoms – ASE Atoms object
  • cls – The Structure class to instantiate (defaults to pymatgen structure)
Returns:

Equivalent pymatgen.core.structure.Structure