JOURNAL ARTICLE

crystchemlib: a Python library and GUI for analysis of crystal structure datasets.

  • Published In: Journal of Applied Crystallography, 2025, v. 58, n. 1. P. 290 1 of 3

  • Database: Academic Search Ultimate 2 of 3

  • Authored By: Rashchenko, Sergey V. 3 of 3

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. [ABSTRACT FROM AUTHOR]

Additional Information

  • Source:Journal of Applied Crystallography. 2025/02, Vol. 58, Issue 1, p290
  • Document Type:Article
  • Subject Area:Science
  • Publication Date:2025
  • ISSN:0021-8898
  • DOI:10.1107/S1600576724011956
  • Accession Number:183983110
  • Copyright Statement:Copyright of Journal of Applied Crystallography is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

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