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 objects.
- static get_atoms(structure: SiteCollection, **kwargs) Atoms [source]
Returns ASE Atoms object from pymatgen structure or molecule.
- Parameters:
structure (SiteCollection) – pymatgen Structure or Molecule
**kwargs – passed to the ASE Atoms constructor
- Returns:
ASE Atoms object
- Return type:
- static get_molecule(atoms: ~ase.atoms.Atoms, cls: type[pymatgen.core.structure.Molecule] = <class 'pymatgen.core.structure.Molecule'>, **cls_kwargs) Molecule [source]
Returns pymatgen molecule from ASE Atoms.
- Parameters:
atoms – ASE Atoms object
cls – The Molecule class to instantiate (defaults to pymatgen molecule)
**cls_kwargs – Any additional kwargs to pass to the cls
- Returns:
Equivalent pymatgen.core.structure.Molecule
- Return type:
- static get_structure(atoms: ~ase.atoms.Atoms, cls: type[pymatgen.core.structure.Structure] = <class 'pymatgen.core.structure.Structure'>, **cls_kwargs) Structure [source]
Returns pymatgen structure from ASE Atoms.
- Parameters:
atoms – ASE Atoms object
cls – The Structure class to instantiate (defaults to pymatgen Structure)
**cls_kwargs – Any additional kwargs to pass to the cls
- Returns:
Equivalent pymatgen.core.structure.Structure