Skip to content

core

Core recipes for universal machine-learned interatomic potentials.

relax_job 

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

Relax a structure.

Parameters:

  • atoms (Atoms) –

    Atoms object

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

    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.run_opt.

  • **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, or matgl.ext.ase.M3GNetCalculator calculators.

Returns:

Source code in quacc/recipes/mlp/core.py 
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
@job
def relax_job(
    atoms: Atoms,
    method: Literal["mace-mp-0", "m3gnet", "chgnet"],
    relax_cell: bool = False,
    opt_params: OptParams | 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.run_opt][].
    **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`,
        or `matgl.ext.ase.M3GNetCalculator` calculators.

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

    atoms.calc = pick_calculator(method, **calc_kwargs)

    dyn = run_opt(atoms, relax_cell=relax_cell, **opt_flags)

    return summarize_opt_run(dyn, additional_fields={"name": f"{method} Relax"})

static_job 

static_job(
    atoms: Atoms,
    method: Literal["mace-mp-0", "m3gnet", "chgnet"],
    **calc_kwargs
) -> RunSchema

Carry out a single-point calculation.

Parameters:

  • atoms (Atoms) –

    Atoms object

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

    Universal ML interatomic potential method to use

  • **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, or matgl.ext.ase.M3GNetCalculator calculators.

Returns:

Source code in quacc/recipes/mlp/core.py 
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
@job
def static_job(
    atoms: Atoms, method: Literal["mace-mp-0", "m3gnet", "chgnet"], **calc_kwargs
) -> RunSchema:
    """
    Carry out a single-point calculation.

    Parameters
    ----------
    atoms
        Atoms object
    method
        Universal ML interatomic potential method to use
    **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`,
        or `matgl.ext.ase.M3GNetCalculator` calculators.

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