MACEStaticMaker

class atomate2.forcefields.jobs.MACEStaticMaker(name='MLFF.MACE static', force_field_name='MLFF.MACE', relax_cell=False, fix_symmetry=False, symprec=0.01, steps=1, relax_kwargs=<factory>, optimizer_kwargs=<factory>, calculator_kwargs=<factory>, task_document_kwargs=<factory>)[source]

Bases: ForceFieldStaticMaker

Maker to calculate forces and stresses using the MACE force field.

Parameters:

  • name (str) – The job name.

  • force_field_name (str) – The name of the force field.

  • 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().

  • relax_cell (bool)

  • fix_symmetry (bool)

  • symprec (float)

  • steps (int)

  • relax_kwargs (dict)

  • optimizer_kwargs (dict)