AFLOWLIB

AFLOWlib is a public materials database that stores the results of high-throughput ab initio calculations generated by the AFLOW framework. It provides structured information on inorganic crystalline materials, enabling rapid querying and data-driven discovery of materials with desired properties.

The library aggregates computed properties such as crystal structure data (prototype, space group, lattice parameters, atomic positions), formation energies, elastic properties (bulk modulus, shear modulus), electronic structure descriptors (band gaps, density of states, Fermi level), thermodynamic quantities, and, where available, phonon frequencies and other derived properties. Each material entry is described using a standardized schema, which allows uniform comparison across composition and structure.

Access is via a web interface and programmatic API; users can search by chemical formula, composition ranges, crystal system, space group, or structural prototypes and retrieve data in machine-readable formats. AFLOWlib data support integration with scripting tools and other databases; it is widely used for high-throughput materials screening and for constructing datasets for machine learning and materials informatics.

AFLOWlib is maintained as part of the AFLOW project and aims to provide open access to a large, curated collection of computed materials properties. The data primarily reflect results from standardized, automated DFT workflows and should be interpreted in the context of the underlying computational methods and exchange-correlation approximations.