  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.
