Method for the computational comparison of crystal structures

EL Willighagen, R Wehrens, P Verwer, R de Gelder, LMC Buydens*

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

33 Citations (Web of Science)

Abstract

A new method for assessing the similarity of crystal structures is described. A similarity measure is important in classification and clustering problems in which the crystal structures are the source of information. Classification is particularly important for the understanding of properties of crystals, while clustering can be used as a data reduction step in polymorph prediction. The method described uses a radial distribution function that combines atomic coordinates with partial atomic charges. The descriptor is validated using experimental data from a classification study of clathrate structures of cephalosporins and data from a polymorph prediction run. In both cases, excellent results were obtained.

Original languageEnglish
Pages (from-to)29-36
Number of pages8
JournalActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials
Volume61
DOIs
Publication statusPublished - Feb 2005
Externally publishedYes

Keywords

  • SMALL ORGANIC-MOLECULES
  • STRUCTURE PREDICTION
  • SIMILARITY
  • CLASSIFICATION
  • SPECTRA

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