%0 Journal Article
%A Stefano Curtarolo
%A Dane Morgan
%A Kristin A Persson
%A John Rodgers
%A Gerbrand Ceder
%B Physical Review Letters
%D 2003
%G eng
%T Predicting Crystal Structures with Data Mining of Quantum Calculations
%V 91
%8 09/2003
%X <p>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.</p>