NEPStaticMaker

class atomate2.forcefields.jobs.NEPStaticMaker(name='MLFF.NEP static', force_field_name='MLFF.NEP', 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

Base Maker to calculate forces and stresses using a NEP potential.

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.

  • 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)