Predicting crystal structures with data mining of quantum calculations.
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.
Curtarolo
Stefano
S
Department of Materials Science and Engineering, MIT, Cambridge, Massachusetts 02139, USA.
Morgan
Dane
D
Persson
Kristin
K
Rodgers
John
J
Ceder
Gerbrand
G