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 automatic framework for high-throughput materials discovery. It is a software package designed to perform high-throughput calculations of crystal structure properties of alloys, intermetallics, and inorganic compounds. The software is available for download at aflowlib.org and includes tools for geometric and electronic structure analysis and manipulation. The framework combines automatic methods with user-friendly online interfaces to enable efficient quantum computational materials discovery and characterization.
AFLOW is built on a high-throughput (HT) approach, which involves setting up and performing many ab initio calculations and then organizing and analyzing the results with minimal user intervention. The HT approach is effective for materials discovery and development, enabling the screening of large sets of material structures with many different combinations of elements, compositions, and geometrical configurations. The software is designed to run on top of any software for structure energy calculation and is currently optimized for first-principles calculations using the Vienna Ab Initio Simulation Package (VASP).
AFLOW's main features include fully multi-threaded and parallel processing, and it can automatically calculate a suite of physical observables over a specified class or large database of structures with minimal human intervention. The software also includes tools for structure analysis and manipulation, which are useful for users who do not need to perform HT calculations or create databases for data mining. These tools allow users to prepare standard unit cell input files, extract appropriate k-points paths, and perform various structural analyses.
AFLOW can calculate phonon dispersion curves using three different approaches: the direct force constant method, the linear response method for PAWs, and the frozen phonon method. It can also calculate vibration spectra and free energy, design high-index surfaces in complex multicomponent compounds, generate nanoparticle structures, identify interstitial sites, and perform topological analysis of interstitial positions. Additionally, AFLOW includes the APENNSY module for analyzing and manipulating the results of high-throughput AFLOW runs, which can generate data files for further processing.
The software is also capable of performing high-throughput hybrid functional calculations, which are more computationally demanding than LDA/GGA calculations but provide more accurate results for certain materials properties. The framework is planned for 2012 to include fully functional, consistent, and robust hybrid functional calculations. AFLOW is a powerful tool for materials discovery and characterization, and its availability for download and online use makes it accessible to the scientific community.AFLOW is an automatic framework for high-throughput materials discovery. It is a software package designed to perform high-throughput calculations of crystal structure properties of alloys, intermetallics, and inorganic compounds. The software is available for download at aflowlib.org and includes tools for geometric and electronic structure analysis and manipulation. The framework combines automatic methods with user-friendly online interfaces to enable efficient quantum computational materials discovery and characterization.
AFLOW is built on a high-throughput (HT) approach, which involves setting up and performing many ab initio calculations and then organizing and analyzing the results with minimal user intervention. The HT approach is effective for materials discovery and development, enabling the screening of large sets of material structures with many different combinations of elements, compositions, and geometrical configurations. The software is designed to run on top of any software for structure energy calculation and is currently optimized for first-principles calculations using the Vienna Ab Initio Simulation Package (VASP).
AFLOW's main features include fully multi-threaded and parallel processing, and it can automatically calculate a suite of physical observables over a specified class or large database of structures with minimal human intervention. The software also includes tools for structure analysis and manipulation, which are useful for users who do not need to perform HT calculations or create databases for data mining. These tools allow users to prepare standard unit cell input files, extract appropriate k-points paths, and perform various structural analyses.
AFLOW can calculate phonon dispersion curves using three different approaches: the direct force constant method, the linear response method for PAWs, and the frozen phonon method. It can also calculate vibration spectra and free energy, design high-index surfaces in complex multicomponent compounds, generate nanoparticle structures, identify interstitial sites, and perform topological analysis of interstitial positions. Additionally, AFLOW includes the APENNSY module for analyzing and manipulating the results of high-throughput AFLOW runs, which can generate data files for further processing.
The software is also capable of performing high-throughput hybrid functional calculations, which are more computationally demanding than LDA/GGA calculations but provide more accurate results for certain materials properties. The framework is planned for 2012 to include fully functional, consistent, and robust hybrid functional calculations. AFLOW is a powerful tool for materials discovery and characterization, and its availability for download and online use makes it accessible to the scientific community.