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• W2013795311 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." @default.
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• W2013795311 date "2003-09-24" @default.
• W2013795311 modified "2023-10-05" @default.
• W2013795311 title "Predicting Crystal Structures with Data Mining of Quantum Calculations" @default.
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• W2013795311 doi "https://doi.org/10.1103/physrevlett.91.135503" @default.
• W2013795311 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/14525315" @default.
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