CELL:用于集群扩展的 Python 软件包,侧重于复杂合金

IF 9.4 1区 材料科学 Q1 CHEMISTRY, PHYSICAL
Santiago Rigamonti, Maria Troppenz, Martin Kuban, Axel Hübner, Claudia Draxl
{"title":"CELL:用于集群扩展的 Python 软件包,侧重于复杂合金","authors":"Santiago Rigamonti, Maria Troppenz, Martin Kuban, Axel Hübner, Claudia Draxl","doi":"10.1038/s41524-024-01363-x","DOIUrl":null,"url":null,"abstract":"<p>We present the Python package <span>CELL</span>, which provides a modular approach to the cluster expansion (CE) method. <span>CELL</span> can treat a wide variety of substitutional systems, including one-, two-, and three-dimensional alloys, in a general multi-component and multi-sublattice framework. It is capable of dealing with complex materials comprising several atoms in their <i>parent lattice</i>. <span>CELL</span> uses state-of-the-art techniques for the construction of training data sets, model selection, and finite-temperature simulations. The user interface consists of well-documented Python classes and modules (http://sol.physik.hu-berlin.de/cell/). <span>CELL</span> also provides visualization utilities and can be interfaced with virtually any ab initio package, total-energy codes based on interatomic potentials, and more. The usage and capabilities of <span>CELL</span> are illustrated by a number of examples, comprising a Cu-Pt surface alloy with oxygen adsorption, featuring two coupled binary sublattices, and the thermodynamic analysis of its order-disorder transition; the demixing transition and lattice-constant bowing of the Si-Ge alloy; and an iterative CE approach for a complex clathrate compound with a parent lattice consisting of 54 atoms.</p>","PeriodicalId":19342,"journal":{"name":"npj Computational Materials","volume":"6 1","pages":""},"PeriodicalIF":9.4000,"publicationDate":"2024-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"CELL: a Python package for cluster expansion with a focus on complex alloys\",\"authors\":\"Santiago Rigamonti, Maria Troppenz, Martin Kuban, Axel Hübner, Claudia Draxl\",\"doi\":\"10.1038/s41524-024-01363-x\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>We present the Python package <span>CELL</span>, which provides a modular approach to the cluster expansion (CE) method. <span>CELL</span> can treat a wide variety of substitutional systems, including one-, two-, and three-dimensional alloys, in a general multi-component and multi-sublattice framework. It is capable of dealing with complex materials comprising several atoms in their <i>parent lattice</i>. <span>CELL</span> uses state-of-the-art techniques for the construction of training data sets, model selection, and finite-temperature simulations. The user interface consists of well-documented Python classes and modules (http://sol.physik.hu-berlin.de/cell/). <span>CELL</span> also provides visualization utilities and can be interfaced with virtually any ab initio package, total-energy codes based on interatomic potentials, and more. The usage and capabilities of <span>CELL</span> are illustrated by a number of examples, comprising a Cu-Pt surface alloy with oxygen adsorption, featuring two coupled binary sublattices, and the thermodynamic analysis of its order-disorder transition; the demixing transition and lattice-constant bowing of the Si-Ge alloy; and an iterative CE approach for a complex clathrate compound with a parent lattice consisting of 54 atoms.</p>\",\"PeriodicalId\":19342,\"journal\":{\"name\":\"npj Computational Materials\",\"volume\":\"6 1\",\"pages\":\"\"},\"PeriodicalIF\":9.4000,\"publicationDate\":\"2024-08-30\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"npj Computational Materials\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://doi.org/10.1038/s41524-024-01363-x\",\"RegionNum\":1,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"npj Computational Materials","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1038/s41524-024-01363-x","RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0

摘要

我们介绍了 Python 软件包 CELL,它为聚类展开(CE)方法提供了一种模块化方法。CELL 可以在一个通用的多组分和多子晶格框架内处理各种各样的置换系统,包括一维、二维和三维合金。它能够处理母晶格中包含多个原子的复杂材料。CELL 采用最先进的技术来构建训练数据集、选择模型和进行有限温度模拟。用户界面由记录完备的 Python 类和模块组成(http://sol.physik.hu-berlin.de/cell/)。CELL 还提供可视化实用程序,并可与几乎所有原子序数软件包、基于原子间势能的总能代码等连接。CELL 的用法和功能通过大量实例进行了说明,其中包括具有氧吸附功能的铜铂表面合金(具有两个耦合二元子晶格)及其阶-阶转变的热力学分析;硅-锗合金的脱混转变和晶格常数弓形;以及针对由 54 个原子组成的母晶格的复杂克拉合物的迭代 CE 方法。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

CELL: a Python package for cluster expansion with a focus on complex alloys

CELL: a Python package for cluster expansion with a focus on complex alloys

We present the Python package CELL, which provides a modular approach to the cluster expansion (CE) method. CELL can treat a wide variety of substitutional systems, including one-, two-, and three-dimensional alloys, in a general multi-component and multi-sublattice framework. It is capable of dealing with complex materials comprising several atoms in their parent lattice. CELL uses state-of-the-art techniques for the construction of training data sets, model selection, and finite-temperature simulations. The user interface consists of well-documented Python classes and modules (http://sol.physik.hu-berlin.de/cell/). CELL also provides visualization utilities and can be interfaced with virtually any ab initio package, total-energy codes based on interatomic potentials, and more. The usage and capabilities of CELL are illustrated by a number of examples, comprising a Cu-Pt surface alloy with oxygen adsorption, featuring two coupled binary sublattices, and the thermodynamic analysis of its order-disorder transition; the demixing transition and lattice-constant bowing of the Si-Ge alloy; and an iterative CE approach for a complex clathrate compound with a parent lattice consisting of 54 atoms.

求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
npj Computational Materials
npj Computational Materials Mathematics-Modeling and Simulation
CiteScore
15.30
自引率
5.20%
发文量
229
审稿时长
6 weeks
期刊介绍: npj Computational Materials is a high-quality open access journal from Nature Research that publishes research papers applying computational approaches for the design of new materials and enhancing our understanding of existing ones. The journal also welcomes papers on new computational techniques and the refinement of current approaches that support these aims, as well as experimental papers that complement computational findings. Some key features of npj Computational Materials include a 2-year impact factor of 12.241 (2021), article downloads of 1,138,590 (2021), and a fast turnaround time of 11 days from submission to the first editorial decision. The journal is indexed in various databases and services, including Chemical Abstracts Service (ACS), Astrophysics Data System (ADS), Current Contents/Physical, Chemical and Earth Sciences, Journal Citation Reports/Science Edition, SCOPUS, EI Compendex, INSPEC, Google Scholar, SCImago, DOAJ, CNKI, and Science Citation Index Expanded (SCIE), among others.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信