Bing He, Yao Meng, Zhuming Gong, Kaixuan Wang, Zhou Jiang, Maxim Avdeev and Siqi Shi*,
{"title":"EMFDTW: An Automated Crystallographic Identification Tool Supporting Multiple Comparison Criteria","authors":"Bing He, Yao Meng, Zhuming Gong, Kaixuan Wang, Zhou Jiang, Maxim Avdeev and Siqi Shi*, ","doi":"10.1021/acs.cgd.4c00346","DOIUrl":null,"url":null,"abstract":"<p >Identification of the same and similar crystal structures assists in searching for duplicate materials data and discovering prototype structures. Although several structure identification methods exist, their requirements for the input information limit their ability to accurately and automatically process structures within big materials databases and especially distinguish disordered ion conductor structures due to the site occupancy uncertainty of migration ions. Here, we introduce an automated crystal structure identification method called EMFDTW, in which a set of eigen-subspace modular functions (EMFs) is derived from a distance matrix incorporating site type identifiers, and then the similarity between them is measured through dynamic time warping (DTW). In this way, not only the conventional spatial sites in the crystal structure but also the atomic attributes (type, occupancy, oxidation state, magnetic moment, etc.) on the sites can be considered as the comparative features. Furthermore, by conducting a skeleton similarity analysis on 113,586 crystal structures sourced from the crystallography open database and the inorganic crystal structure database, we establish a database of 17,340 skeleton prototypes, which paves the way for searching potential ionic conductors. Our work provides an easy-to-use tool to analyze complex crystal structures, providing new insights for the discovery and design of new materials.</p>","PeriodicalId":34,"journal":{"name":"Crystal Growth & Design","volume":null,"pages":null},"PeriodicalIF":3.2000,"publicationDate":"2024-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Crystal Growth & Design","FirstCategoryId":"92","ListUrlMain":"https://pubs.acs.org/doi/10.1021/acs.cgd.4c00346","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
Identification of the same and similar crystal structures assists in searching for duplicate materials data and discovering prototype structures. Although several structure identification methods exist, their requirements for the input information limit their ability to accurately and automatically process structures within big materials databases and especially distinguish disordered ion conductor structures due to the site occupancy uncertainty of migration ions. Here, we introduce an automated crystal structure identification method called EMFDTW, in which a set of eigen-subspace modular functions (EMFs) is derived from a distance matrix incorporating site type identifiers, and then the similarity between them is measured through dynamic time warping (DTW). In this way, not only the conventional spatial sites in the crystal structure but also the atomic attributes (type, occupancy, oxidation state, magnetic moment, etc.) on the sites can be considered as the comparative features. Furthermore, by conducting a skeleton similarity analysis on 113,586 crystal structures sourced from the crystallography open database and the inorganic crystal structure database, we establish a database of 17,340 skeleton prototypes, which paves the way for searching potential ionic conductors. Our work provides an easy-to-use tool to analyze complex crystal structures, providing new insights for the discovery and design of new materials.
期刊介绍:
The aim of Crystal Growth & Design is to stimulate crossfertilization of knowledge among scientists and engineers working in the fields of crystal growth, crystal engineering, and the industrial application of crystalline materials.
Crystal Growth & Design publishes theoretical and experimental studies of the physical, chemical, and biological phenomena and processes related to the design, growth, and application of crystalline materials. Synergistic approaches originating from different disciplines and technologies and integrating the fields of crystal growth, crystal engineering, intermolecular interactions, and industrial application are encouraged.