Predicting Crystal Structures with Data Mining of Quantum Calculations

Stefano Curtarolo,1 Dane Morgan,1 Kristin Persson,1 John Rodgers,2 and Gerbrand Ceder1,*

1 Department of Materials Science and Engineering, MIT, Cambridge, Massachusetts 02139, USA

2 Toth Information Systems Inc., Ottawa, Canada

(Received 30 May 2003; published 24 September 2003)


Abstract:

Predicting and characterizing the crystal structure of materials is a key problem in materials research and development. It is typically addressed with highly accurate quantum mechanical computations on a small set of candidate structures, or with empirical rules that have been extracted from a large amount of experimental information, but have limited predictive power. In this Letter, we transfer the concept of heuristic rule extraction to a large library of ab initio calculated information, and we demonstrate that this can be developed into a tool for crystal structure prediction.


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