nequip_fitting

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nequip_fitting#

autoplex.fitting.common.utils.nequip_fitting(db_dir, path_to_hyperparameters=MLIP_RSS_DEFAULTS_FILE_PATH, isolated_atom_energies=None, ref_energy_name='REF_energy', ref_force_name='REF_forces', ref_virial_name='REF_virial', fit_kwargs=None, device='cuda')[source]#

Perform the NequIP potential fitting.

This function sets up and executes a python script to perform NequIP fitting using specified parameters and input data located in the provided directory. It handles the input/output of atomic configurations, sets up the NequIP model, and calculates training and testing errors after fitting.

Parameters:

  • db_dir (Path) – directory containing the training and testing data files.

  • path_to_hyperparameters (str or Path.) – Path to JSON file containing the NwquIP hyperparameters.

  • isolated_atom_energies (dict) – mandatory dictionary mapping element numbers to isolated energies.

  • ref_energy_name (str, optional) – Reference energy name.

  • ref_force_name (str, optional) – Reference force name.

  • ref_virial_name (str, optional) – Reference virial name.

  • device (str) – specify device to use cuda or cpu

  • fit_kwargs (dict.) – optional dictionary with parameters for nequip fitting with keys same as mlip-rss-defaults.json.

Keyword Arguments:

  • r_max (float) – cutoff radius in length units

  • num_layers (int) – number of interaction blocks

  • l_max (int) – maximum irrep order (rotation order) for the network’s features

  • num_features (int) – multiplicity of the features

  • num_basis (int) – number of basis functions used in the radial basis

  • invariant_layers (int) – number of radial layers

  • invariant_neurons (int) – number of hidden neurons in radial function

  • batch_size (int) – batch size

  • learning_rate (float) – learning rate

  • default_dtype (str) – type of float to use, e.g. float32 and float64

Returns:

A dictionary containing train_error, test_error, and the path to the fitted MLIP.

Return type:

dict[str, float]

Raises:

- ValueError – If the isolated_atom_energies dictionary is empty or not provided when required.:

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