Deformcell：用于简化和加速 VASP 软件包中分子晶体力学性能计算的 Python 脚本，可用于研究和教学目的

IF 1.2 4区化学 Q4 CHEMISTRY, INORGANIC & NUCLEAR

Journal of Structural Chemistry Pub Date : 2024-10-02 DOI:10.1134/S0022476624090099

A. S. Dubok, D. A. Rychkov

{"title":"Deformcell：用于简化和加速 VASP 软件包中分子晶体力学性能计算的 Python 脚本，可用于研究和教学目的","authors":"A. S. Dubok, D. A. Rychkov","doi":"10.1134/S0022476624090099","DOIUrl":null,"url":null,"abstract":"<p>Deformcell is a python script designed to simplify and fasten routine procedure of preparing crystal structure files for calculating various mechanical properties in VASP program. The software allows users to prepare POSCAR files for calculations of different mechanical properties performing energy calculations of deformed crystallographic unit cells. It has been specially designed to allow users to automate unit cell deformation prior to energy calculations, making it useful both for scientific research and teaching computational chemistry applied to chemical materials sciences.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 9","pages":"1784 - 1793"},"PeriodicalIF":1.2000,"publicationDate":"2024-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Deformcell: a Python Script to Simplify and Fasten Mechanical Properties Calculations of Molecular Crystals in VASP Package for Research and Teaching Purposes\",\"authors\":\"A. S. Dubok, D. A. Rychkov\",\"doi\":\"10.1134/S0022476624090099\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>Deformcell is a python script designed to simplify and fasten routine procedure of preparing crystal structure files for calculating various mechanical properties in VASP program. The software allows users to prepare POSCAR files for calculations of different mechanical properties performing energy calculations of deformed crystallographic unit cells. It has been specially designed to allow users to automate unit cell deformation prior to energy calculations, making it useful both for scientific research and teaching computational chemistry applied to chemical materials sciences.</p>\",\"PeriodicalId\":668,\"journal\":{\"name\":\"Journal of Structural Chemistry\",\"volume\":\"65 9\",\"pages\":\"1784 - 1793\"},\"PeriodicalIF\":1.2000,\"publicationDate\":\"2024-10-02\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Structural Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://link.springer.com/article/10.1134/S0022476624090099\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CHEMISTRY, INORGANIC & NUCLEAR\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Structural Chemistry","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1134/S0022476624090099","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, INORGANIC & NUCLEAR","Score":null,"Total":0}

引用次数: 0

摘要

Deformcell 是一个 python 脚本，旨在简化和加快准备晶体结构文件的常规程序，以便在 VASP 程序中计算各种力学性能。该软件允许用户准备 POSCAR 文件，用于计算不同的力学性能，执行变形晶胞的能量计算。该软件经过专门设计，允许用户在进行能量计算之前自动完成晶胞变形，因此它既适用于科学研究，也适用于化学材料科学计算化学教学。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Deformcell: a Python Script to Simplify and Fasten Mechanical Properties Calculations of Molecular Crystals in VASP Package for Research and Teaching Purposes

查看原文本刊更多论文

Deformcell: a Python Script to Simplify and Fasten Mechanical Properties Calculations of Molecular Crystals in VASP Package for Research and Teaching Purposes

Deformcell is a python script designed to simplify and fasten routine procedure of preparing crystal structure files for calculating various mechanical properties in VASP program. The software allows users to prepare POSCAR files for calculations of different mechanical properties performing energy calculations of deformed crystallographic unit cells. It has been specially designed to allow users to automate unit cell deformation prior to energy calculations, making it useful both for scientific research and teaching computational chemistry applied to chemical materials sciences.

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

Journal of Structural Chemistry 化学-无机化学与核化学

CiteScore

1.60

自引率

12.50%

发文量

142

审稿时长

8.3 months

期刊介绍： Journal is an interdisciplinary publication covering all aspects of structural chemistry, including the theory of molecular structure and chemical bond; the use of physical methods to study the electronic and spatial structure of chemical species; structural features of liquids, solutions, surfaces, supramolecular systems, nano- and solid materials; and the crystal structure of solids.