AAVDP: Atomistic analyzer of virtual diffraction patterns from incident X-rays, neutrons, and electrons

IF 3.4 2区物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS

Computer Physics Communications Pub Date : 2025-09-02 DOI:10.1016/j.cpc.2025.109845

Y. Zhang , Z.R. Liu , D. Legut , R.F. Zhang

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引用次数: 0

Abstract

Integrated computational materials engineering (ICME) has become a cornerstone for modern intelligent approaches, accelerating the discovery and design of new materials by providing extensive datasets. To support this, we have developed a straightforward and efficient command-line program named AAVDP (Atomistic Analyzer of Virtual Diffraction Patterns) for high-throughput (HT) virtual diffraction, structural analysis, and in situ visualization of various atomic configurations. AAVDP has integrated a comprehensive suite of virtual diffraction methods, spanning from X-ray diffraction (XRD), neutron diffraction (NED), kinematic electron diffraction (KED), and dynamical electron diffraction (DED), to both kinematic and dynamical Kikuchi diffractions (KKD and DKD), making it a versatile tool for researching crystalline and defective structures at atomic scale. Furthermore, AAVDP provides statistical tools, including the radial distribution function (RDF) and the static structure factor (SSF), which are crucial for understanding amorphous and liquid systems. As a command-line program, AAVDP allows for the customization of complex workflows and the extraction of high-volume statistical results with minimal scripting efforts. The program’s functionality and efficiency have been rigorously validated through a series of critical evaluations and tests, which empower users to delve deeper into the intricate diffraction behaviors and diverse material structures.

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AAVDP：来自入射x射线、中子和电子的虚拟衍射模式的原子分析仪

集成计算材料工程（ICME）已经成为现代智能方法的基石，通过提供广泛的数据集来加速新材料的发现和设计。为了支持这一点，我们开发了一个简单有效的命令行程序，名为AAVDP（虚拟衍射模式的原子分析仪），用于高通量（HT）虚拟衍射，结构分析和各种原子构型的原位可视化。AAVDP集成了一套全面的虚拟衍射方法，从x射线衍射（XRD），中子衍射（NED），运动学电子衍射（KED）和动态电子衍射（DED），到运动学和动态Kikuchi衍射（KKD和DKD），使其成为研究原子尺度晶体和缺陷结构的通用工具。此外，AAVDP提供了统计工具，包括径向分布函数（RDF）和静态结构因子（SSF），这对于理解非晶和液体系统至关重要。作为一个命令行程序，AAVDP允许定制复杂的工作流，并以最少的脚本工作提取大量统计结果。该程序的功能和效率通过一系列关键的评估和测试得到了严格的验证，使用户能够更深入地研究复杂的衍射行为和不同的材料结构。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Computer Physics Communications 物理-计算机：跨学科应用

CiteScore

12.10

自引率

3.20%

发文量

287

审稿时长

5.3 months

期刊介绍： The focus of CPC is on contemporary computational methods and techniques and their implementation, the effectiveness of which will normally be evidenced by the author(s) within the context of a substantive problem in physics. Within this setting CPC publishes two types of paper. Computer Programs in Physics (CPiP) These papers describe significant computer programs to be archived in the CPC Program Library which is held in the Mendeley Data repository. The submitted software must be covered by an approved open source licence. Papers and associated computer programs that address a problem of contemporary interest in physics that cannot be solved by current software are particularly encouraged. Computational Physics Papers (CP) These are research papers in, but are not limited to, the following themes across computational physics and related disciplines. mathematical and numerical methods and algorithms; computational models including those associated with the design, control and analysis of experiments; and algebraic computation. Each will normally include software implementation and performance details. The software implementation should, ideally, be available via GitHub, Zenodo or an institutional repository.In addition, research papers on the impact of advanced computer architecture and special purpose computers on computing in the physical sciences and software topics related to, and of importance in, the physical sciences may be considered.