Miscellaneous

metatomic.torch.pick_device(model_devices: List[str], desired_device: str | None) → str

Select the best device according to the list of model_devices from a model, the user-provided desired_device and what’s available on the current machine.

Parameters:

• model_devices (List[str]) – list of devices supported by a model in order of preference

• desired_device (str | None) – user-provided desired device. If None or not available, the first available device from model_devices will be picked.

Return type:

str

metatomic.torch.unit_conversion_factor(quantity: str, from_unit: str, to_unit: str)

Get the multiplicative conversion factor from from_unit to to_unit. Both units must be valid and known for the given physical quantity. The set of valid quantities and units is available here.

Parameters:

• quantity (str) – name of the physical quantity

• from_unit (str) – current unit of the data

• to_unit (str) – target unit of the data

Known quantities and units

The following quantities and units can be used with metatomic models. Adding new units and quantities is very easy, please contact us if you need something else! In the mean time, you can create metatomic.torch.ModelOutput with quantities that are not in this table. A warning will be issued and no unit conversion will be performed.

When working with one of the quantities in this table, the unit you use must be one of the registered unit.

quantity	units
length	angstrom (A), Bohr, meter, centimeter (cm), millimeter (mm), micrometer (um, µm), nanometer (nm)
energy	eV, meV, Hartree, kcal/mol, kJ/mol, Joule (J), Rydberg (Ry)
force	eV/Angstrom (eV/A, eV/Angstrom)
pressure	eV/Angstrom^3 (eV/A^3, eV/Angstrom^3)
momentum	u*A/fs, (eV*u)^(1/2)