IUCr journals

Method for the computational comparison of crystal structures

Acta Cryst. (2005). B61, 29–36

[Comparison of crystal structures] Dendrogram for the test data set, showing perfect agreement with known structure classification.
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 uses a radial distribution function that combines atomic coordinates with partial atomic charges.

E. L. Willighagen, R. Wehrens, P. Verwer, R. de Gelder and L. M. C. Buydens