dscribe.utils.stats module

Copyright 2019 DScribe developers

Licensed under the Apache License, Version 2.0 (the “License”); you may not use this file except in compliance with the License. You may obtain a copy of the License at

http://www.apache.org/licenses/LICENSE-2.0

Unless required by applicable law or agreed to in writing, software distributed under the License is distributed on an “AS IS” BASIS, WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. See the License for the specific language governing permissions and limitations under the License.

dscribe.utils.stats.system_stats(system_iterator)

Parameters

system_stats (iterable containing ASE.Atoms or System) – The atomic systems for which to gather statistics.

Returns

A dictionary of different statistics for the system. The dictionary will contain:

n_atoms_max: The maximum number of atoms in a system. max_atomic_number: The highest atomic number min_atomic_number: The lowest atomic number atomic_numbers: List of present atomic numbers element_symbols: List of present atomic symbols min_distance: Minimum distance in the system

Return type

Dict