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Search of Dense Plain Nets in Crystal Structures by Cluster Analysis.

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Title: Search of Dense Plain Nets in Crystal Structures by Cluster Analysis.
Authors: Rashchenko, S. V.1,2 (AUTHOR) rashchenko@igm.nsc.ru
Source: Journal of Structural Chemistry. May2025, Vol. 66 Issue 5, p966-972. 7p.
Subjects: Unit cell, Cluster analysis (Statistics), Python programming language, Crystal structure, Fourier analysis
Abstract: The concept of dense plain atomic nets in crystal structures is commonly used in descriptive and comparative crystal chemistry and in polytype studies. To automatize the search of such nets, algorithms based on the Fourier analysis of atomic positions in unit cells have been developed since 1980s. However, these approaches have a number of limitations. As an alternative and addition to Fourier approaches, we propose a cluster analysis algorithm in the direct space and consider its implementation in the nets module of a the crystchemlib open-source Python library. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Structural Chemistry is the property of Springer Nature 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.)
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  Data: Search of Dense Plain Nets in Crystal Structures by Cluster Analysis.
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  Data: The concept of dense plain atomic nets in crystal structures is commonly used in descriptive and comparative crystal chemistry and in polytype studies. To automatize the search of such nets, algorithms based on the Fourier analysis of atomic positions in unit cells have been developed since 1980s. However, these approaches have a number of limitations. As an alternative and addition to Fourier approaches, we propose a cluster analysis algorithm in the direct space and consider its implementation in the nets module of a the crystchemlib open-source Python library. [ABSTRACT FROM AUTHOR]
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  Data: <i>Copyright of Journal of Structural Chemistry is the property of Springer Nature 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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        Value: 10.1134/S0022476625050105
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      – Code: eng
        Text: English
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      – SubjectFull: Unit cell
        Type: general
      – SubjectFull: Cluster analysis (Statistics)
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      – SubjectFull: Python programming language
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      – SubjectFull: Crystal structure
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      – SubjectFull: Fourier analysis
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      – TitleFull: Search of Dense Plain Nets in Crystal Structures by Cluster Analysis.
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              M: 05
              Text: May2025
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              Y: 2025
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