Crystal structures classifier for an evolutionary algorithm structure predictor

  title={Crystal structures classifier for an evolutionary algorithm structure predictor},
  author={Mario Valle and Artem R. Oganov},
  journal={2008 IEEE Symposium on Visual Analytics Science and Technology},
USPEX is a crystal structure predictor based on an evolutionary algorithm. Every USPEX run produces hundreds or thousands of crystal structures, some of which may be identical. To ease the extraction of unique and potentially interesting structures we applied usual high-dimensional classification concepts to the unusual field of crystallography. We experimented with various crystal structure descriptors, distinct distance measures and tried different clustering methods to identify groups of… CONTINUE READING

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2D data export Visual diagnostic tools Grouping quality: silhouette coefficients Distance matrix Scatterplot Diagnostic charts

  • A. R. Oganov, M. Valle, A. Lyakhov, Y. Ma, Y. Xie
  • Psi-k Newsletter,
  • 2008

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