<i>crystchemlib</i> : a Python library and GUI for analysis of crystal structure datasets

Abstract

The problem of extracting basic ( e.g. bond lengths and angles) and advanced ( e.g. polyhedron volumes and effective coordination numbers) crystal chemical parameters from large datasets of CIFs in a quick and flexible way is addressed by a lightweight Python library with a graphical user interface (GUI). A description of library functionality in the GUI and scripting modes followed by examples based on open-access data demonstrate its advantages for crystallographers working with pressure-, temperature- and chemistry-induced structural variations, as well as with analysis of structural databases.

Topics & Concepts