Cluster analysis and completeness of crystal structure generation

Detlef W.M. Hofmann, Liudmila Kuleshova, Franziska Hofmann, Bruno D'Aguanno
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.

BibTex references

  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

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» Detlef W.M. Hofmann
» Liudmila Kuleshova
» Franziska Hofmann
» Bruno D'Aguanno