Normalized radial distribution as a crystal structure descriptor: applications in comparative crystal chemistry and the 'search match' problem.
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| Title: | Normalized radial distribution as a crystal structure descriptor: applications in comparative crystal chemistry and the 'search match' problem. |
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| Authors: | Rashchenko, Sergey1,2 (AUTHOR) rashchenko@igm.nsc.ru |
| Source: | Journal of Applied Crystallography. Jun2026, Vol. 59 Issue 3, p901-909. 9p. |
| Subjects: | Crystal structure, Radial distribution function, Crystallography, Mathematical crystallography |
| Abstract: | A crystal structure descriptor ('fingerprint function') based on a normalized radial distribution function is presented. Unlike earlier prototypes developed mainly for use in crystal structure prediction, data mining and machine‐learning workflows, the presented approach is focused on applications in the field of comparative crystal chemistry. Its prospective applications include the classification of large datasets of chemically heterogeneous crystal structures or 'search match' problems, when structures homeotypic to a given structure are searched for throughout a database. Practical aspects of the proposed approach are illustrated with real‐life examples from the Crystallography Open Database. [ABSTRACT FROM AUTHOR] |
| Copyright of Journal of Applied Crystallography is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 194204570 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Normalized radial distribution as a crystal structure descriptor: applications in comparative crystal chemistry and the 'search match' problem. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Rashchenko%2C+Sergey%22">Rashchenko, Sergey</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<i> rashchenko@igm.nsc.ru</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Journal+of+Applied+Crystallography%22">Journal of Applied Crystallography</searchLink>. Jun2026, Vol. 59 Issue 3, p901-909. 9p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Crystal+structure%22">Crystal structure</searchLink><br /><searchLink fieldCode="DE" term="%22Radial+distribution+function%22">Radial distribution function</searchLink><br /><searchLink fieldCode="DE" term="%22Crystallography%22">Crystallography</searchLink><br /><searchLink fieldCode="DE" term="%22Mathematical+crystallography%22">Mathematical crystallography</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: A crystal structure descriptor ('fingerprint function') based on a normalized radial distribution function is presented. Unlike earlier prototypes developed mainly for use in crystal structure prediction, data mining and machine‐learning workflows, the presented approach is focused on applications in the field of comparative crystal chemistry. Its prospective applications include the classification of large datasets of chemically heterogeneous crystal structures or 'search match' problems, when structures homeotypic to a given structure are searched for throughout a database. Practical aspects of the proposed approach are illustrated with real‐life examples from the Crystallography Open Database. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Journal of Applied Crystallography is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1107/S1600576726002797 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 9 StartPage: 901 Subjects: – SubjectFull: Crystal structure Type: general – SubjectFull: Radial distribution function Type: general – SubjectFull: Crystallography Type: general – SubjectFull: Mathematical crystallography Type: general Titles: – TitleFull: Normalized radial distribution as a crystal structure descriptor: applications in comparative crystal chemistry and the 'search match' problem. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Rashchenko, Sergey IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 06 Text: Jun2026 Type: published Y: 2026 Identifiers: – Type: issn-print Value: 00218898 Numbering: – Type: volume Value: 59 – Type: issue Value: 3 Titles: – TitleFull: Journal of Applied Crystallography Type: main |
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