Cluster analysis and completeness of crystal structure generation
Chemical Physics Letters, Volume 475, page 149--155 - 2009
In the present publication an automated computational method for cluster analysis of crystal structures (and/or their powder diagrams) is described. The clustering bases on the similarity index obtained by comparing of powder diagrams. This approach allows a quick detecting of manifold crystal structures in extensive data sets, an estimation of the number of minima for an energy landscape, a control over the progress of crystal structure generation during runtime, and a quick analysis of results of crystal structure predictions.
Références BibTex
@Article{HKHD09a,
author = {Hofmann, D. and Kuleshova, L. and Hofmann, F. and D'Aguanno, B.},
title = {Cluster analysis and completeness of crystal structure generation},
journal = {Chemical Physics Letters},
volume = {475},
pages = {149--155},
year = {2009},
note = {idxproject: FC, FISR-MAT},
keywords = {Crystal Structure Prediction},
url = {10.1016/j.cplett.2009.05.036
}