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Data Mining in and around Crystal Structure Databases

Published online by Cambridge University Press:  31 January 2011

Yvon Le Page
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Abstract

Data mining of crystal structure databases is performed with methods using deduction, semiempirical heuristic principles, or artificial intelligence to create new information from crystal structure data. In this article, enlightening examples, ranging from a systematic search for new ferroelectric materials to ultrahard, ductile, or high-dielectric-permittivity materials, are detailed, with numerous references providing a handle on the state of the art. This activity is just leaving infancy, especially for its ab initio aspects, with the brightest future ahead. Data mining will clearly guide expensive experiments through inexpensive computations for decades to come. This perspective greatly enhances the value of structure data patiently archived within crystal structure databases for nearly a century now.

Keywords

ab initiocrystalcrystallographic structuresimulation
Type
Research Article
Information
MRS Bulletin , Volume 31 , Issue 12: Materials Informatics , December 2006 , pp. 991 - 994
Copyright
Copyright © Materials Research Society 2006

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