atlas.active_learning.safeguard package

Stability checking before early stopping in active learning loops.

Submodules

atlas.active_learning.safeguard.safeguard_utils module

AiiDA plugin for MACE calculations.

class atlas.active_learning.safeguard.safeguard_utils.RunMDSafeguardCalculation(*args: Any, **kwargs: Any)

Bases: CalcJob

CalcJob to run MD simulations for safeguard checking during active learning loops.

This CalcJob will run MD simulations to test the stability of the models trained using active learning before deciding to stop the active learning loop. The MD simulations will be analyzed to identify any extrapolating structures using any of the available extrapolation methods.

Parameters:

  • md_structure (orm.SinglefileData) – File containing the structure to be used for the MD, in the extxyz format.

  • sampler_model (orm.SinglefileData) – File containing the MLIP model to test for stability.

  • autoencoder_model (orm.SinglefileData, optional) – File containing the autoencoder model.

  • m_rmse_e (orm.Float) – Validation RMSE of the best model for the energy, in meV / atom.

  • m_rmse_f (orm.Float) – Validation RMSE of the best model for the forces, in meV / Å.

  • concave_hull (orm.ArrayData, optional) – Array containing the concave hull to be used for the extrapolation check.

  • desc_max_arr (orm.ArrayData) – Array containing the maximum values for the descriptors.

  • desc_min_arr (orm.ArrayData) – Array containing the minimum values for the descriptors.

  • settings_file_pth (orm.Str) – Path to the ATL settings file in the .toml format.

  • Outputs

  • -------

  • extrapolating_structures (orm.SinglefileData) – File containing all structures that were found to be extrapolating. Uses the extxyz format.

  • Codes (Exit)

  • ----------

  • 420 (ERROR_INVALID_OUTPUT) – Structure could not be processed.

classmethod define(spec)

Define the input and output specifications for the CalcJob.

prepare_for_submission(folder)

Write the input files that are required for the code to run.

Parameters:

folder – an Folder to temporarily write files on disk

Returns:

CalcInfo instance

class atlas.active_learning.safeguard.safeguard_utils.RunMDSafeguardCalculationParser(node: CalcJobNode)

Bases: Parser

Parser for the retrieved files from a safeguard calculation job.

parse(**kwargs)

Parse the retrieved files of the calculation job.

Module contents

Stability checking before active learning early stopping.