Module containing utility functions.

dataset#

This module contains the functions to create, maintain and analyze the training dataset.

H5DatasetWriter(h5_file[, mode])

A class to save the training structure and the corresponding potential energy, forces, and stress into HDF5 files.

check_quality(datasets[, max_energy, …])

Checks the quality of a group of datasets.

dataset_dist_analysis(h5_file, filename)

Analyze a dataset and draw the distribution of energy and forces.