AFLOW (Automatic-FLOW)

Openness:3 ★★★
Document quality:2 ★★☆

A highly efficient framework for crystal structure exploration and property prediction dedicated to material science calculations. This application can automate the setup, execution, and analysis of the results of calculations based primarily on the density functional theory. It provides data on more than millions of crystal structures and can be used for high throughput calculations for material exploration. It also interfaces with various DFT codes (VASP, Quantum ESPRESSO, etc.).

Information
Last Update:2025/05/07

Official site

https://aflowlib.org/

License

GNU General Public License (GPL) ver. 3

Availability	Linux, Mac, Ubuntu/Debian for Windows
Core Developers	AFLOW consortium
Target substance/model	Crystal structures, alloys, compounds
Physical quantities that can be computed	Electronic states (band structure), thermophysical and mechanical properties, magnetism, chemical bonding, defect states, optical properties, interface/surface properties
Methodology	Density Functional Theory (DFT)
Related App	VASP QUANTUM ESPRESSO
Document	Stefano Curtarolo et al., Comnputational Materials Science, 58, 218 (2012) [arXiv:1308.5715]

Information Last Update:2025/05/07

Official site

License

Information
Last Update:2025/05/07