M3GNetRelaxMaker¶
- class atomate2.forcefields.jobs.M3GNetRelaxMaker(name='MLFF.M3GNet relax', calculator_kwargs=<factory>, ionic_step_data=('energy', 'forces', 'magmoms', 'stress', 'mol_or_struct'), store_trajectory=StoreTrajectoryOption.NO, tags=None, relax_cell=True, fix_symmetry=False, symprec=0.01, steps=500, relax_kwargs=<factory>, optimizer_kwargs=<factory>, force_field_name=MLFF.M3GNet, task_document_kwargs=<factory>)[source]¶
Bases:
ForceFieldRelaxMakerMaker to perform a relaxation using the M3GNet ML force field.
- Parameters:
name (str) – The job name.
force_field_name (str or .MLFF) – The name of the force field.
relax_cell (bool = True) – Whether to allow the cell shape/volume to change during relaxation.
fix_symmetry (bool = False) – Whether to fix the symmetry during relaxation. Refines the symmetry of the initial structure.
symprec (float = 1e-2) – Tolerance for symmetry finding in case of fix_symmetry.
steps (int) – Maximum number of ionic steps allowed during relaxation.
relax_kwargs (dict) – Keyword arguments that will get passed to
AseRelaxer.relax.optimizer_kwargs (dict) – Keyword arguments that will get passed to
AseRelaxer().calculator_kwargs (dict) – Keyword arguments that will get passed to the ASE calculator.
task_document_kwargs (dict (deprecated)) – Additional keyword args passed to
ForceFieldTaskDocument().store_trajectory (StoreTrajectoryOption)