atomistics.calculators.ase.optimize_positions_with_ase

atomistics.calculators.ase.optimize_positions_with_ase#

atomistics.calculators.ase.optimize_positions_with_ase(structure: Atoms, ase_calculator: Calculator, ase_optimizer: Callable[[Any], Optimizer], ase_optimizer_kwargs: dict) → Atoms[source]#

Optimize the atomic positions of the structure using ASE optimizer.

Parameters:

  • structure (Atoms) – The ASE structure object.

  • ase_calculator (ASECalculator) – The ASE calculator object.

  • ase_optimizer (Optimizer) – The ASE optimizer object.

  • ase_optimizer_kwargs (dict) – Keyword arguments for the ASE optimizer.

Returns:

The optimized structure.

Return type:

Atoms