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