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. |
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| 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] |
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| Database: | Engineering Source |
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| 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] |
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| ISSN: | 00224766 |
| DOI: | 10.1134/S0022476625050105 |
