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.

Duke Authors

Cited Authors

  • Curtarolo, S; Morgan, D; Persson, K; Rodgers, J; Ceder, G

Published Date

  • September 26, 2003

Published In

Volume / Issue

  • 91 / 13

Start / End Page

  • 135503 -

PubMed ID

  • 14525315

International Standard Serial Number (ISSN)

  • 0031-9007

Language

  • eng

Citation Source

  • PubMed