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core

Core recipes for universal machine-learned interatomic potentials.

relax_job 

relax_job(
    atoms: Atoms,
    method: Literal[
        "mace-mp-0",
        "m3gnet",
        "chgnet",
        "sevennet",
        "orb",
        "fairchem",
    ],
    relax_cell: bool = False,
    opt_params: OptParams | None = None,
    additional_fields: dict[str, Any] | None = None,
    **calc_kwargs
) -> OptSchema

Relax a structure.

Parameters:

  • atoms (Atoms) –

    Atoms object

  • method (Literal['mace-mp-0', 'm3gnet', 'chgnet', 'sevennet', 'orb', 'fairchem']) –

    Universal ML interatomic potential method to use

  • relax_cell (bool, default: False ) –

    Whether to relax the cell.

  • opt_params (OptParams | None, default: None ) –

    Dictionary of custom kwargs for the optimization process. For a list of available keys, refer to quacc.runners.ase.Runner.run_opt.

  • additional_fields (dict[str, Any] | None, default: None ) –

    Additional fields to add to the results dictionary.

  • **calc_kwargs –

    Custom kwargs for the underlying calculator. Set a value to quacc.Remove to remove a pre-existing key entirely. For a list of available keys, refer to the mace.calculators.mace_mp, chgnet.model.dynamics.CHGNetCalculator, matgl.ext.ase.M3GNetCalculator, sevenn.sevennet_calculator.SevenNetCalculator, orb_models.forcefield.calculator.ORBCalculator, fairchem.core.FAIRChemCalculator calculators.

Returns:

Source code in quacc/recipes/mlp/core.py 
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@job
def relax_job(
    atoms: Atoms,
    method: Literal["mace-mp-0", "m3gnet", "chgnet", "sevennet", "orb", "fairchem"],
    relax_cell: bool = False,
    opt_params: OptParams | None = None,
    additional_fields: dict[str, Any] | None = None,
    **calc_kwargs,
) -> OptSchema:
    """
    Relax a structure.

    Parameters
    ----------
    atoms
        Atoms object
    method
        Universal ML interatomic potential method to use
    relax_cell
        Whether to relax the cell.
    opt_params
        Dictionary of custom kwargs for the optimization process. For a list
        of available keys, refer to [quacc.runners.ase.Runner.run_opt][].
    additional_fields
        Additional fields to add to the results dictionary.
    **calc_kwargs
        Custom kwargs for the underlying calculator. Set a value to
        `quacc.Remove` to remove a pre-existing key entirely. For a list of available
        keys, refer to the `mace.calculators.mace_mp`, `chgnet.model.dynamics.CHGNetCalculator`,
        `matgl.ext.ase.M3GNetCalculator`, `sevenn.sevennet_calculator.SevenNetCalculator`,
        `orb_models.forcefield.calculator.ORBCalculator`,
        `fairchem.core.FAIRChemCalculator` calculators.

    Returns
    -------
    OptSchema
        Dictionary of results from [quacc.schemas.ase.Summarize.opt][].
        See the type-hint for the data structure.
    """
    opt_defaults = {"fmax": 0.05}
    opt_flags = recursive_dict_merge(opt_defaults, opt_params)

    calc = pick_calculator(method, **calc_kwargs)

    dyn = Runner(atoms, calc).run_opt(relax_cell=relax_cell, **opt_flags)

    return Summarize(
        additional_fields={"name": f"{method} Relax"} | (additional_fields or {})
    ).opt(dyn)

static_job 

static_job(
    atoms: Atoms,
    method: Literal[
        "mace-mp-0",
        "m3gnet",
        "chgnet",
        "sevennet",
        "orb",
        "fairchem",
    ],
    additional_fields: dict[str, Any] | None = None,
    **calc_kwargs
) -> RunSchema

Carry out a single-point calculation.

Parameters:

  • atoms (Atoms) –

    Atoms object

  • method (Literal['mace-mp-0', 'm3gnet', 'chgnet', 'sevennet', 'orb', 'fairchem']) –

    Universal ML interatomic potential method to use

  • additional_fields (dict[str, Any] | None, default: None ) –

    Additional fields to add to the results dictionary.

  • **calc_kwargs –

    Custom kwargs for the underlying calculator. Set a value to quacc.Remove to remove a pre-existing key entirely. For a list of available keys, refer to the mace.calculators.mace_mp, chgnet.model.dynamics.CHGNetCalculator, matgl.ext.ase.M3GNetCalculator, sevenn.sevennet_calculator.SevenNetCalculator, orb_models.forcefield.calculator.ORBCalculator, fairchem.core.FAIRChemCalculator calculators.

Returns:

Source code in quacc/recipes/mlp/core.py 
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@job
def static_job(
    atoms: Atoms,
    method: Literal["mace-mp-0", "m3gnet", "chgnet", "sevennet", "orb", "fairchem"],
    additional_fields: dict[str, Any] | None = None,
    **calc_kwargs,
) -> RunSchema:
    """
    Carry out a single-point calculation.

    Parameters
    ----------
    atoms
        Atoms object
    method
        Universal ML interatomic potential method to use
    additional_fields
        Additional fields to add to the results dictionary.
    **calc_kwargs
        Custom kwargs for the underlying calculator. Set a value to
        `quacc.Remove` to remove a pre-existing key entirely. For a list of available
        keys, refer to the `mace.calculators.mace_mp`, `chgnet.model.dynamics.CHGNetCalculator`,
        `matgl.ext.ase.M3GNetCalculator`, `sevenn.sevennet_calculator.SevenNetCalculator`,
        `orb_models.forcefield.calculator.ORBCalculator`,
        `fairchem.core.FAIRChemCalculator` calculators.

    Returns
    -------
    RunSchema
        Dictionary of results from [quacc.schemas.ase.Summarize.run][].
        See the type-hint for the data structure.
    """
    calc = pick_calculator(method, **calc_kwargs)
    final_atoms = Runner(atoms, calc).run_calc()
    return Summarize(
        additional_fields={"name": f"{method} Static"} | (additional_fields or {})
    ).run(final_atoms, atoms)