{"title":"atomes: Analysis, visualization, edition and post-processing of 3D atomic scale models","authors":"Sébastien Le Roux","doi":"10.1016/j.commatsci.2025.113805","DOIUrl":null,"url":null,"abstract":"<div><div><strong>atomes</strong> 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, <strong>atomes</strong> introduces innovative 3D rendering possibilities and intuitive applications of the calculation results. <strong>atomes</strong> also provides an advanced input preparation system for further calculations using well known classical, <em>ab-initio</em> 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. <strong>atomes</strong> offers a user-friendly assistant to help and guide the user step by step to achieve this crucial step.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"253 ","pages":"Article 113805"},"PeriodicalIF":3.3000,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational Materials Science","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S092702562500148X","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/3/18 0:00:00","PubModel":"Epub","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
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.
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.
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