crystchemlib：用于分析晶体结构数据集的Python库和GUI

IF 5.2 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Applied Crystallography Pub Date : 2025-01-24 DOI:10.1107/S1600576724011956

Sergey V. Rashchenko

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引用次数: 0

摘要

从大型数据集中快速灵活地提取基本（如键长和角度）和高级（如多面体体积和有效配位数）晶体化学参数的问题是由具有图形用户界面（GUI）的轻量级Python库解决的。在GUI和脚本模式下的库功能描述，以及基于开放访问数据的示例，展示了它对晶体学家处理压力、温度和化学诱导的结构变化以及分析结构数据库的优势。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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

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

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.

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来源期刊

Journal of Applied Crystallography CHEMISTRY, MULTIDISCIPLINARYCRYSTALLOGRAPH-CRYSTALLOGRAPHY

CiteScore

7.80

自引率

3.30%

发文量

178

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.