- Curtarolo, S. and Morgan, D. and Persson, K. and Rodgers, J. and Ceder, G., Predicting crystal structures with data mining of quantum calculations,
Phys. Rev. Lett. (USA), vol. 91 no. 13
pp. 135503 - 1 [PhysRevLett.91.135503] .
(last updated on 2007/04/06)
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
ab initio calculations;crystal structure;