{"title":"crystchemlib: a Python library and GUI for analysis of crystal structure datasets","authors":"Sergey V. Rashchenko","doi":"10.1107/S1600576724011956","DOIUrl":null,"url":null,"abstract":"<p>The problem of extracting basic (<i>e.g.</i> bond lengths and angles) and advanced (<i>e.g.</i> 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.</p>","PeriodicalId":48737,"journal":{"name":"Journal of Applied Crystallography","volume":"58 1","pages":"290-295"},"PeriodicalIF":5.2000,"publicationDate":"2025-01-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Applied Crystallography","FirstCategoryId":"88","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1107/S1600576724011956","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
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.
期刊介绍：
Many research topics in condensed matter research, materials science and the life sciences make use of crystallographic methods to study crystalline and non-crystalline matter with neutrons, X-rays and electrons. Articles published in the Journal of Applied Crystallography focus on these methods and their use in identifying structural and diffusion-controlled phase transformations, structure-property relationships, structural changes of defects, interfaces and surfaces, etc. Developments of instrumentation and crystallographic apparatus, theory and interpretation, numerical analysis and other related subjects are also covered. The journal is the primary place where crystallographic computer program information is published.
京公网安备 11010802042870号
京ICP备2023020795号-1
分享
求助内容：
应助结果提醒方式：
扫码关注我们
