Topological representations of crystal structures: generation, analysis and implementation in the TopCryst system
Main modern approaches to the topological representation of crystal structures of different chemical classes are overviewed. The problem of automated generation and analysis of such representations is discussed, and a new free web service is presented, which enables the user to describe topological...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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Taylor & Francis Group
2022-12-01
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| Series: | Science and Technology of Advanced Materials: Methods |
| Subjects: | |
| Online Access: | http://dx.doi.org/10.1080/27660400.2022.2088041 |
| _version_ | 1797685762080112640 |
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| author | Alexander P. Shevchenko Aleksandr A. Shabalin Igor Yu. Karpukhin Vladislav A. Blatov |
| author_facet | Alexander P. Shevchenko Aleksandr A. Shabalin Igor Yu. Karpukhin Vladislav A. Blatov |
| author_sort | Alexander P. Shevchenko |
| collection | DOAJ |
| description | Main modern approaches to the topological representation of crystal structures of different chemical classes are overviewed. The problem of automated generation and analysis of such representations is discussed, and a new free web service is presented, which enables the user to describe topological features of crystal structures of any complexity and chemical composition in a fully automated mode. The service requires only an input file with crystallographic information in the standard CIF format and generates all reasonable representations of the structure by selecting structural units with rigorous algorithms. Then the representations are assigned to known topological types and relations to other crystal structures, which have to same architectures, are established. The service is interfaced to a set of topological databases, which in turn have gateways to world-wide crystallographic databases. A number of examples of topological analysis of different classes of chemical structures are presented, and an outlook is given for further development and applications of the service for big data analysis and data mining in crystal chemistry and materials science. |
| first_indexed | 2024-03-12T00:56:01Z |
| format | Article |
| id | doaj.art-456f1bd556864bd1823dea6af8fd6d35 |
| institution | Directory Open Access Journal |
| issn | 2766-0400 |
| language | English |
| last_indexed | 2024-03-12T00:56:01Z |
| publishDate | 2022-12-01 |
| publisher | Taylor & Francis Group |
| record_format | Article |
| series | Science and Technology of Advanced Materials: Methods |
| spelling | doaj.art-456f1bd556864bd1823dea6af8fd6d352023-09-14T13:24:39ZengTaylor & Francis GroupScience and Technology of Advanced Materials: Methods2766-04002022-12-012125026510.1080/27660400.2022.20880412088041Topological representations of crystal structures: generation, analysis and implementation in the TopCryst systemAlexander P. Shevchenko0Aleksandr A. Shabalin1Igor Yu. Karpukhin2Vladislav A. Blatov3Samara State Technical UniversitySamara State Technical UniversitySamara UniversitySamara State Technical UniversityMain modern approaches to the topological representation of crystal structures of different chemical classes are overviewed. The problem of automated generation and analysis of such representations is discussed, and a new free web service is presented, which enables the user to describe topological features of crystal structures of any complexity and chemical composition in a fully automated mode. The service requires only an input file with crystallographic information in the standard CIF format and generates all reasonable representations of the structure by selecting structural units with rigorous algorithms. Then the representations are assigned to known topological types and relations to other crystal structures, which have to same architectures, are established. The service is interfaced to a set of topological databases, which in turn have gateways to world-wide crystallographic databases. A number of examples of topological analysis of different classes of chemical structures are presented, and an outlook is given for further development and applications of the service for big data analysis and data mining in crystal chemistry and materials science.http://dx.doi.org/10.1080/27660400.2022.2088041topologycrystal structureweb servicesoftwaredatabasesautomated analysis |
| spellingShingle | Alexander P. Shevchenko Aleksandr A. Shabalin Igor Yu. Karpukhin Vladislav A. Blatov Topological representations of crystal structures: generation, analysis and implementation in the TopCryst system Science and Technology of Advanced Materials: Methods topology crystal structure web service software databases automated analysis |
| title | Topological representations of crystal structures: generation, analysis and implementation in the TopCryst system |
| title_full | Topological representations of crystal structures: generation, analysis and implementation in the TopCryst system |
| title_fullStr | Topological representations of crystal structures: generation, analysis and implementation in the TopCryst system |
| title_full_unstemmed | Topological representations of crystal structures: generation, analysis and implementation in the TopCryst system |
| title_short | Topological representations of crystal structures: generation, analysis and implementation in the TopCryst system |
| title_sort | topological representations of crystal structures generation analysis and implementation in the topcryst system |
| topic | topology crystal structure web service software databases automated analysis |
| url | http://dx.doi.org/10.1080/27660400.2022.2088041 |
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