ase_calculator

atomate2.forcefields.utils.ase_calculator(calculator_meta, default_dtype=None, **kwargs)[source]

Create an ASE calculator from a given set of metadata.

Parameters:

  • calculator_meta (str or dict) –

    If a str, should be one of atomate2.forcefields.MLFF. If a dict, should be decodable by monty.json.MontyDecoder. For example, one can also call the CHGNet calculator as follows ```

    calculator_meta = {

    “@module”: “chgnet.model.dynamics”, “@callable”: “CHGNetCalculator”

    }

    ```

  • dtype) (default_dtype (str or pytorch)

  • kwargs (optional kwargs to pass to a calculator)

  • default_dtype (str | torch_dtype | None)

Return type:

ASE .Calculator