AFLOW: An automatic framework for high-throughput materials discovery

Abstract

Recent advances in computational materials science present novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds and metastable structures, electronic structure, surface, and nano-particle properties. The practical realization of these opportunities requires systematic generation and classification of the relevant computational data by high-throughput methods. In this paper we present AFLOW (Automatic Flow), a software framework for high-throughput calculation of crystal structure properties of alloys, intermetallics and inorganic compounds. The AFLOW software is available for the scientific community on the website of the materials research consortium, aflowlib.org. Its geometric and electronic structure analysis and manipulation tools are additionally available for online operation at the same website. The combination of automatic methods and user online interfaces provide a powerful tool for efficient quantum computational materials discovery and characterization. ! 2012 Elsevier B.V. All rights reserved.

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@inproceedings{Curtarolo2012AFLOWAA, title={AFLOW: An automatic framework for high-throughput materials discovery}, author={Stefano Curtarolo and Wahyu Setyawan and Michal Jahnatek and Roman V. Chepulskii and Richard H. Taylor and Shidong Wang and Junkai Xue and Kesong Yang and Ohad Levy and Michael J. Mehl and Harold T. Stokes and Denis O. Demchenko and Dane Morgan}, year={2012} }