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)