CHGNetStaticMaker¶
- class atomate2.forcefields.jobs.CHGNetStaticMaker(name='MLFF.CHGNet static', force_field_name='MLFF.CHGNet', 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 CHGNet force field.
- Parameters:
name (str) – The job name.
calculator_kwargs (dict) – Keyword arguments that will get passed to the ASE calculator.
task_document_kwargs (dict) – Additional keyword args passed to
ForceFieldTaskDocument()
.force_field_name (str)
relax_cell (bool)
fix_symmetry (bool)
symprec (float)
steps (int)
relax_kwargs (dict)
optimizer_kwargs (dict)