boltzhist_cur#
- autoplex.data.common.utils.boltzhist_cur(atoms, descriptor, isol_es, bolt_frac=0.1, bolt_max_num=3000, cur_num=100, kernel_exp=4, kT=0.3, energy_label='energy', P=None, random_seed=None)[source]#
Sample atoms from a list according to boltzmann energy weighting and CUR diversity.
- Parameters:
atoms (list of ase.Atoms) – The atoms from which to select. If this is a list of lists, it is flattened.
descriptor (str) – The quippy SOAP descriptor string for CUR.
isol_es (dict) – Dictionary of isolated energy values for species.
bolt_frac (float) – The fraction to control the flat Boltzmann selection number.
bolt_max_num (int) – The maximum number of atoms to select by Boltzmann-weighted flat histogram.
cur_num (int) – The number of atoms to select by CUR.
kernel_exp (float) – The exponent for the dot-product SOAP kernel.
kT (float) – The product of the Boltzmann constant and the temperature, in eV.
energy_label (str) – The label for the energy property in the atoms.
P (list of float) – The pressures at which the atoms have been optimized, in GPa.
random_seed (int) – The seed for the random number generator.
- Returns:
The selected atoms. These are copies of the atoms in the input list.
- Return type:
list of ase.Atoms
Notes
This function selects the most diverse atoms based on the chosen algorithm. The algorithm uses a combination of CUR selection and Boltzmann weighting to select the atoms.
Adapted from: * Title: Research data supporting “De novo exploration and self-guided learning of potential-energy surfaces” * Script: select_enthalpy_flat_histogram.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.