Standard

Normalized radial distribution as a crystal structure descriptor : applications in comparative crystal chemistry and the ’search match’ problem. / Rashchenko, Sergey.

In: Journal of Applied Crystallography, Vol. 59, 2026, p. 901-909.

Research output: Contribution to journal › Article › peer-review

Harvard

Rashchenko, S 2026, 'Normalized radial distribution as a crystal structure descriptor: applications in comparative crystal chemistry and the ’search match’ problem', Journal of Applied Crystallography, vol. 59, pp. 901-909. https://doi.org/10.1107/S1600576726002797

APA

Rashchenko, S. (2026). Normalized radial distribution as a crystal structure descriptor: applications in comparative crystal chemistry and the ’search match’ problem. Journal of Applied Crystallography, 59, 901-909. https://doi.org/10.1107/S1600576726002797

Vancouver

Rashchenko S. Normalized radial distribution as a crystal structure descriptor: applications in comparative crystal chemistry and the ’search match’ problem. Journal of Applied Crystallography. 2026;59:901-909. doi: 10.1107/S1600576726002797

Author

Rashchenko, Sergey. / Normalized radial distribution as a crystal structure descriptor : applications in comparative crystal chemistry and the ’search match’ problem. In: Journal of Applied Crystallography. 2026 ; Vol. 59. pp. 901-909.

BibTeX

@article{758133e3b4054158b9fa6a1ccb9681c3,
title = "Normalized radial distribution as a crystal structure descriptor: applications in comparative crystal chemistry and the {\textquoteright}search match{\textquoteright} problem",
abstract = "A crystal structure descriptor ({\textquoteleft}fingerprint function{\textquoteright}) 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 {\textquoteleft}search match{\textquoteright} 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.",
keywords = "crystal structure descriptors, crystchemlib, databases, fingerprint functions, radial distribution functions, search match, structure similarity, дескрипторы кристаллической структуры;, функции отпечатков пальцев, радиальные функции распределения; сходство структур, поиск совпадений; базы данных, Crystchemlib",
author = "Sergey Rashchenko",
note = "Rashchenko, S. (2026). Normalized radial distribution as a crystal structure descriptor: applications in comparative crystal chemistry and the 'search match' problem. J. Appl. Cryst. 59, 901-909. This work was supported by the Russian Science Foundation (grant No. 23-77-10047).",
year = "2026",
doi = "10.1107/S1600576726002797",
language = "English",
volume = "59",
pages = "901--909",
journal = "Journal of Applied Crystallography",
issn = "0021-8898",
publisher = "International Union of Crystallography",

}

RIS

TY - JOUR

T1 - Normalized radial distribution as a crystal structure descriptor

T2 - applications in comparative crystal chemistry and the ’search match’ problem

AU - Rashchenko, Sergey

N1 - Rashchenko, S. (2026). Normalized radial distribution as a crystal structure descriptor: applications in comparative crystal chemistry and the 'search match' problem. J. Appl. Cryst. 59, 901-909. This work was supported by the Russian Science Foundation (grant No. 23-77-10047).

PY - 2026

Y1 - 2026

N2 - 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.

AB - 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.

KW - crystal structure descriptors

KW - crystchemlib

KW - databases

KW - fingerprint functions

KW - radial distribution functions

KW - search match

KW - structure similarity

KW - дескрипторы кристаллической структуры;

KW - функции отпечатков пальцев

KW - радиальные функции распределения; сходство структур

KW - поиск совпадений; базы данных

KW - Crystchemlib

UR - https://www.mendeley.com/catalogue/3b5fad50-44af-3bc1-bd44-c97ab0ba31ae/

UR - https://www.scopus.com/pages/publications/105040801680

U2 - 10.1107/S1600576726002797

DO - 10.1107/S1600576726002797

M3 - Article

VL - 59

SP - 901

EP - 909

JO - Journal of Applied Crystallography

JF - Journal of Applied Crystallography

SN - 0021-8898

ER -

ID: 85025249