AFLOW: An automatic framework for high-throughput materials discovery

TL;DR

AFLOW is a software framework that automates high-throughput computational analysis of crystal structures, enabling efficient discovery and characterization of new materials.

Contribution

The paper introduces AFLOW, a comprehensive software framework for automated high-throughput calculations of materials' structural and electronic properties.

Findings

Facilitates systematic generation and classification of computational materials data.

Provides online tools for geometric and electronic structure analysis.

Supports discovery of new compounds and metastable structures.

Abstract

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.