AFLOW swMATH ID: 35507 Software Authors: Curtarolo, S.; Setyawan, W.; Hart, G. L. W.; Jahnatek, M.; Chepulskii, R. V.; Taylor, R. H.; Wang, S. Description: AFLOW: An automatic framework for high-throughput materials discovery. 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. Highlights: 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. Homepage: https://www.sciencedirect.com/science/article/abs/pii/S0927025612000717 Related Software: AiiDA; Quantum Espresso; pymatgen; ABINIT; FireWorks; Python; JARVIS; Phonopy; Spglib; Atomate; ASE; MyQueue; Wannier90; SIESTA; PyProcar; IFermi; PyVista; C2x; VASPKIT; PyBEST Cited in: 6 Documents Further Publications: http://aflowlib.org/publications/ all top 5 Cited by 36 Authors 1 Bousquet, Eric 1 Calandra, Matteo 1 Chen, Wei 1 Curtarolo, Stefano 1 Deng, Xinwei 1 Gomez, Geena 1 Gossett, Eric 1 Herath, Uthpala 1 Herbst, Michael F. 1 Hicks, David L. 1 Huang, Tsungming 1 Kang, Lulu 1 Kang, Xiaoning 1 Lang, Logan 1 Levitt, Antoine 1 Levy, Ohad 1 Li, Tiexiang 1 Lin, Jiawei 1 Lyu, Xing-Long 1 Macheda, Francesco 1 Marchese, Guglielmo 1 Marini, Giovanni 1 Mauri, Francesco 1 Mehl, Michael J. 1 Oses, Corey 1 Profeta, Gianni 1 Romero, Aldo H. 1 Sjakste, Jelena 1 Tavadze, Pedram 1 Taylor, Richard H. S. 1 Tellez, Andres 1 Toher, Cormac 1 Vasquez, Nicolas 1 Vast, Nathalie 1 Wang, Sheng 1 Xu, He Cited in 5 Serials 2 Computer Physics Communications 1 Journal of Computational Physics 1 ACM Transactions on Mathematical Software 1 Journal of Multivariate Analysis 1 Acta Crystallographica. Section A all top 5 Cited in 6 Fields 3 Statistical mechanics, structure of matter (82-XX) 2 Numerical analysis (65-XX) 2 Quantum theory (81-XX) 1 Partial differential equations (35-XX) 1 Statistics (62-XX) 1 Computer science (68-XX) Citations by Year