coflandscaper.MaceSP

class coflandscaper.MaceSP(device='cpu', dtype='float64', head='spice_wB97M', model=None, verbose=True)

Evaluate single-point energies for CIF structures using MACE.

This class computes absolute and relative energies for CIF files and writes CSV outputs compatible with downstream landscape analysis.

Returns:

None.

Parameters:

• device (str)

• dtype (str)

• head (str)

• model (str | None)

• verbose (bool)

Methods

run_mode

Run single-point energies for one mode or all mode folders.

run_mode(cof_name, mode, input_folder=None, output_csv_dir=None)

Run single-point energies for one mode or all mode folders.

Default behavior resolves mode folders from cof_name and mode using the package mode-routing helper. When input_folder is provided, evaluation is restricted to that folder.

Parameters:

• cof_name (str) – COF identifier used for default folder resolution.

• mode (str) – Mode selector (“serr”, “incl”, or “both”).

• input_folder (str | None) – Optional explicit folder containing CIF files. Defaults to None (uses routed mode folders).

• output_csv_dir (str | None) – Optional CSV output directory. Defaults to None (uses {cof_name}/3_{cof_name}_landscape).

Return type:

None