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简介:XRDlicious是一个互动的基于Web的平台,用于在线计算来自晶体结构的衍射模式和辐射分布函数

Miroslav Lebeda^1,2,3, Jan Drahokoupil^1,3, Petr Veřtát³

¹Faculty of Mechanical Engineering Czech Technical University in Prague Technická 4 Prague 6 16607 Czechia.

Journal of applied crystallography

|October 9, 2025

概括

XRDlicious是一个免费的在线工具,用于从晶体结构计算衍射模式和辐射分布函数. 它提供了一个用户友好的界面,支持多种文件格式,并且可以在所有设备上访问,帮助研究和教育.

科学领域:

晶体学晶体学是指结晶学.
材料科学材料科学材料科学
计算化学计算化学

背景情况:

精确计算衍射模式和辐射分布函数对于材料的表征至关重要.
现有的工具通常需要安装软件,并且缺乏跨平台兼容性.

研究的目的:

为了介绍XRDlicious,一个新的,基于Web的计算工具.
为计算粉末X射线衍射和中子衍射模式以及部分/总辐射分布函数提供一个可访问的平台.

主要方法:

开发了一个基于浏览器的接口,支持CIF,POSCAR,XYZ和LMP格式.
从晶体学开放数据库,材料项目和自动流程中集成的直接数据检索.
启用结构修改和导出,以及实验数据转换功能.

主要成果:

XRDlicious计算了粉末X射线衍射和中子衍射模式 (衍射图) 以及部分和总辐射分布函数[P) RDFs].
该工具支持多个结构文件格式和直接数据库检索.
方便实验衍射数据的转换和多个结构的同时绘图.

结论:

XRDlicious提供了一个用户友好的,可访问的解决方案,用于衍射数据分析和结构可视化.
它的多功能性使得它适合于高级研究和教育目的.
消除软件安装障碍,促进设备和操作系统的更广泛采用.

关键词:

在X射线中,X射线的衍射效果是不同的.衍射模式模拟器的衍射模式模拟器中子 difraktion 中子 difraktion 中子 difraktion 在中子 difraktion 中.粉末衍射数据转换数据转换辐射分布函数的辐射分布函数基于网络的工具.

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