MACERelaxMaker¶
- class atomate2.forcefields.jobs.MACERelaxMaker(name='MLFF.MACE relax', force_field_name='MLFF.MACE', relax_cell=True, fix_symmetry=False, symprec=0.01, steps=500, relax_kwargs=<factory>, optimizer_kwargs=<factory>, calculator_kwargs=<factory>, task_document_kwargs=<factory>)[source]¶
Bases:
ForceFieldRelaxMaker
Maker to perform a relaxation using the MACE ML force field.
- Parameters:
name (str) – The job name.
force_field_name (str) – 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
Relaxer.relax
.optimizer_kwargs (dict) – Keyword arguments that will get passed to
Relaxer()
.calculator_kwargs (dict) – Keyword arguments that will get passed to the ASE calculator. E.g. the “model” key configures which checkpoint to load with mace.calculators.MACECalculator(). Can be a URL starting with https://. If not set, loads the universal MACE-MP trained for Matbench Discovery on the MPtrj dataset available at https://figshare.com/articles/dataset/22715158.
task_document_kwargs (dict) – Additional keyword args passed to
ForceFieldTaskDocument()
.