PymatgenStructureAnalyzer¶
Note
Distributed under the terms of the MIT License.
__author__ = “Shyue Ping Ong, Geoffroy Hautier, Sai Jayaraman” __copyright__ = “Copyright 2011, The Materials Project”
Important
This file is originated from pymatgen.
Original author: “Shyue Ping Ong, Geoffroy Hautier, Sai Jayaraman”
ZHANG Jun modified this script on 2021/05/14 (yyyy/mm/dd).
Detail: get_connections() are replaced by get_connections_new(). The new one has a faster speed and more suitable for constructing a DGL graph.
Warning
The pymatgen module is discouraged by AGAT.