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Information-Theoretic Approach for the Discovery of Design Rules for Crystal Chemistry
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2012 (English)In: Journal of Chemical Information and Modeling, ISSN 1549-9596, Vol. 52, no 7, 1812-1820 p.Article in journal (Refereed) Published
Abstract [en]

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 AB(2) 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.

Place, publisher, year, edition, pages
2012. Vol. 52, no 7, 1812-1820 p.
Keyword [en]
Calculations, Chemical bonds, Information theory, Stability, Structural design
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-101131DOI: 10.1021/ci200628zISI: 000306613900011Scopus ID: 2-s2.0-84864235209OAI: oai:DiVA.org:kth-101131DiVA: diva2:546651
Note

QC 20120824

Available from: 2012-08-24 Created: 2012-08-23 Last updated: 2012-08-24Bibliographically approved

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