cur_select

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cur_select#

autoplex.data.common.utils.cur_select(atoms, selected_descriptor, kernel_exp, select_nums, stochastic=True, random_seed=None)[source]#

Perform CUR selection on a set of atoms to get representative SOAP descriptors.

Parameters:

  • atoms (list of ase.Atoms) – The atoms for which to perform CUR selection.

  • selected_descriptor (str) – The quip descriptor string to use for the calculation.

  • kernel_exp (float) – The kernel exponent to use in the calculation.

  • select_nums (int) – The number of atoms to select.

  • stochastic (bool) – Whether to perform stochastic CUR selection.

  • random_seed (int) – The seed for the random number generator.

Returns:

The selected atoms.

Return type:

list of ase.Atoms

Notes

This function calculates the descriptor vector for each atom, then performs CUR selection on the resulting vectors.

Adapted from: * Title: Research data supporting “De novo exploration and self-guided learning of potential-energy surfaces” * Script: select_by_descriptor.py * Author: Noam Bernstein, Gábor Csányi and Volker L. Deringer * Date 11/10/2019 * Availability: https://www.repository.cam.ac.uk/items/3aff252b-a583-4e7c-afc9-9dc1540cc37e * License: Attribution 4.0 International (CC BY 4.0) license.

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