pymatgen.io.ase module

This module provides conversion between the Atomic Simulation Environment Atoms object and pymatgen Structure objects.

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