{"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}
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.
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.
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