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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
Document

Stefano Curtarolo et al., Comnputational Materials Science, 58, 218 (2012) [arXiv:1308.5715]
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