Method for the
computational comparison of crystal structures
E. L. Willighagen, R. Wehrens, P. Verwer, R. de Gelder and L. M. C.
Buydens
Acta Cryst. (2005). B61, 29-36
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.