AFLOW: An automatic framework for high-throughput materials discovery

• Published in: Computational materials science Vol. 58; pp. 218 - 226
• Main Authors: Curtarolo, Stefano, Setyawan, Wahyu, Hart, Gus L.W., Jahnatek, Michal, Chepulskii, Roman V., Taylor, Richard H., Wang, Shidong, Xue, Junkai, Yang, Kesong, Levy, Ohad, Mehl, Michael J., Stokes, Harold T., Demchenko, Denis O., Morgan, Dane
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 01-06-2012; Elsevier
• Subjects: Ab initio; AFLOW; Combinatorial materials science; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Crystalline state (including molecular motions in solids); Crystallographic aspects of phase transformations; pressure effects; Electron states; Exact sciences and technology; High-throughput; Methods of electronic structure calculations; Physics; Structure of solids and liquids; crystallography; High-throughput; Ab initio; AFLOW; Combinatorial materials science; Band structure; Intermetallic compounds; Computer software; Free energy; Calculation methods; Interfaces; Nanoparticles; Electronic structure; Phonon dispersion; Generalized gradient approximation; Ab initio calculations; Local density approximation; Crystal structure
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2012.02.005

► We present AFLOW (Automatic Flow), a software framework for high-throughput materials. ► We describe standards and automatic correction techniques. ► We describe the software capabilities and the on-line interface through aflowlib.org.
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.