Module containing main functionalities to make LightPFP database.

crystal#

This module contains the built-in methods to create a dataset from a initial structure.

sample_md(input_structure, calculator, dataset)

Generate structures by running MD simulation.

sample_compress(input_structure, calculator, …)

Get structures by uniformly compressing and stretching the input structure.

sample_deformed(input_structure, calculator, …)

Generate deformed structures by applying strain to the input structure.

sample_displaced(input_structure, …[, …])

Generate structures by displacing one atom.

sample_rattle(input_structure, calculator, …)

Generate structures by randomly displacing all atoms.

sample_vacancy(input_structure, calculator, …)

Generate structures with vacancies.

sample_substitution(input_structure, …[, …])

Generate structures by substituting atoms in the input structure.

sample_surface(input_structure, calculator, …)

Generate low miller index surface structures of the input structure.

custom#

This module allows the user to use own data as training dataset.

traj_to_dataset(traj, dataset[, …])

Save an ase trajectory or a list of ase atoms into the dataset.

atoms_to_dataset(atoms, dataset[, …])

Save one ASE atoms into the dataset.