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Abstract <p>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 <i>nets</i> module of a the crystchemlib open-source Python library.</p>

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Search of Dense Plain Nets in Crystal Structures by Cluster Analysis

  • 期刊论文

  • 发表日期：

    2025年5月1日

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  • S. V. Rashchenko

摘要

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.