Often a quantitative comparison of two structural models of the same phase, coming from different sources, is difficult because the models, although postulating the same space group symmetry, are described using different sets of atoms in the asymmetric unit, or different equivalent choices of origin or cell orientations. The program COMPSTRU compares two structure descriptions of the same compound characterizing the similarity of the two structure models by different quantitative descriptors.
First, the program transforms the Structure 2 to the most similar configuration of Structure 1. The difference between the two models is quantified by evaluation of (i) the global distortion decomposed into a spontaneous strain (lattice deformation) and atomic displacement field representing the distances between the pared atoms of the two structures; (ii) the measure of similarity as introduced by Bergerhoff (Bergerhoff et al., 1999). [More..]
NOTE: The program only accepts, as input data, structures described in a standard/default setting of the space group. If the original structure is described with respect to an ITA setting, the program SETSTRU can be used to transform it to the standard setting. In the case of more arbitrary non-conventional settings, the tool TRANSTRU can be of some help, if the transformation to the standard setting is known.
If you are using this program in the preparation of a paper, please cite it in the following form:
G. de la Flor, D. Orobengoa, E. Tasci, J. M. Perez-Mato and M. I. Aroyo. "Comparison of structures applying the tools available at the Bilbao Crystallographic Server". J. Appl. Cryst. (2016). 49, 653-664.