原子：分析，可视化，编辑和后处理的三维原子尺度模型

IF 3.1 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Computational Materials Science Pub Date : 2025-03-18 DOI:10.1016/j.commatsci.2025.113805

Sébastien Le Roux

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引用次数: 0

摘要

Atomes是一个跨平台的开源程序，用于分析、可视化和编辑/创建大型三维原子尺度模型。通过重组先进的分析技术，3D可视化和3D版，原子引入了创新的3D渲染可能性和计算结果的直观应用。原子还提供了一个先进的输入准备系统，进一步计算使用众所周知的经典，ab-initio和QM-MM分子动力学代码。为这些计算准备输入文件可能是MD模拟的关键，也是最复杂的一步。Atomes提供了一个用户友好的助手来帮助和指导用户一步一步地实现这一关键步骤。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

atomes: Analysis, visualization, edition and post-processing of 3D atomic scale models

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atomes: Analysis, visualization, edition and post-processing of 3D atomic scale models

atomes is a cross-platform open source program developed to analyze, to visualize and to edit/create large three-dimensional atomic scale models. By regrouping advanced analysis techniques, 3D visualization and 3D edition, atomes introduces innovative 3D rendering possibilities and intuitive applications of the calculation results. atomes also provides an advanced input preparation system for further calculations using well known classical, ab-initio and QM-MM molecular dynamics codes. To prepare the input files for these calculations is likely to be the key, and most complicated step towards MD simulations. atomes offers a user-friendly assistant to help and guide the user step by step to achieve this crucial step.

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来源期刊

Computational Materials Science 工程技术-材料科学：综合

CiteScore

6.50

自引率

6.10%

发文量

665

审稿时长

26 days

期刊介绍： The goal of Computational Materials Science is to report on results that provide new or unique insights into, or significantly expand our understanding of, the properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. To be relevant to the journal, the results should be applied or applicable to specific material systems that are discussed within the submission.