Information-theoretic approach for the discovery of design rules for crystal chemistry

J Chem Inf Model. 2012 Jul 23;52(7):1812-20. doi: 10.1021/ci200628z. Epub 2012 Jul 12.

Abstract

In this work, it is shown that for the first time that, using information-entropy-based methods, one can quantitatively explore the relative impact of a wide multidimensional array of electronic and chemical bonding parameters on the structural stability of intermetallic compounds. Using an inorganic AB2 compound database as a template data platform, the evolution of design rules for crystal chemistry based on an information-theoretic partitioning classifier for a high-dimensional manifold of crystal chemistry descriptors is monitored. An application of this data-mining approach to establish chemical and structural design rules for crystal chemistry is demonstrated by showing that, when coupled with first-principles calculations, statistical inference methods can serve as a tool for significantly accelerating the prediction of unknown crystal structures.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Chemistry / methods*
  • Crystallography, X-Ray
  • Data Mining*
  • Databases, Chemical*
  • Forecasting
  • Inorganic Chemicals
  • Molecular Structure

Substances

  • Inorganic Chemicals