AFLOW: an automatic framework for high-throughput materials discovery

AFLOW: an automatic framework for high-throughput materials discovery

26 Aug 2013 | Stefano Curtarolo, Wahyu Setyawan, Gus L. W. Hart, Michal Jahnatek, Roman V. Chepulskii, Richard H. Taylor, Shidong Wang, Junkai Xue, Kesong Yang, Ohad Levy, Michael J. Mehl, Harold T. Stokes, Denis O. Demchenko, Dane Morgan
AFLOW is an automated framework designed for high-throughput materials discovery, enabling systematic generation and classification of computational data. The software, available at aflowlib.org, includes tools for geometric and electronic structure analysis and manipulation. It supports various computational methods, including density functional theory (DFT) and hybrid functionals, and can handle large databases of structures. AFLOW automates the setup and execution of ab initio calculations, data analysis, and visualization, significantly reducing user intervention. Key features include phonon dispersion curves, surface stability analysis, nanoparticle generation, and interstitial site identification. The software also offers tools for structure analysis and manipulation, such as symmetry analysis, format conversions, and transforming structures between equivalent representations. AFLOW is particularly useful for materials scientists aiming to explore the properties of alloys, intermetallics, and inorganic compounds, providing a powerful tool for efficient quantum computational materials discovery and characterization.AFLOW is an automated framework designed for high-throughput materials discovery, enabling systematic generation and classification of computational data. The software, available at aflowlib.org, includes tools for geometric and electronic structure analysis and manipulation. It supports various computational methods, including density functional theory (DFT) and hybrid functionals, and can handle large databases of structures. AFLOW automates the setup and execution of ab initio calculations, data analysis, and visualization, significantly reducing user intervention. Key features include phonon dispersion curves, surface stability analysis, nanoparticle generation, and interstitial site identification. The software also offers tools for structure analysis and manipulation, such as symmetry analysis, format conversions, and transforming structures between equivalent representations. AFLOW is particularly useful for materials scientists aiming to explore the properties of alloys, intermetallics, and inorganic compounds, providing a powerful tool for efficient quantum computational materials discovery and characterization.
Reach us at info@study.space