TY - JOUR

T1 - Search of Dense Plain Nets in Crystal Structures by Cluster Analysis

AU - Rashchenko, S. V.

N1 - This work was funded by the Russian Science Foundation (project No. 23-77-10047, https://rscf.ru/project/23-77-10047/).

PY - 2025/6/2

Y1 - 2025/6/2

N2 - 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.

AB - 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.

KW - Python

KW - cation substructure

KW - cluster analysis

KW - crystchemlib

KW - plain atomic nets

UR - https://www.mendeley.com/catalogue/a38c0e19-cab6-3f65-b96f-626fe8b430aa/

UR - https://www.scopus.com/record/display.uri?eid=2-s2.0-105007043483&origin=inward&txGid=cb8349b8290246308bcb6f8c84f091f7

U2 - 10.1134/S0022476625050105

DO - 10.1134/S0022476625050105

M3 - Article

VL - 66

SP - 966

EP - 972

JO - Journal of Structural Chemistry

JF - Journal of Structural Chemistry

SN - 0022-4766

IS - 5

ER -