AFLOW4 is the latest iteration of the AFLOW toolkit, specifically tailored to study high-entropy disordered materials. This upgrade includes innovative features like the Soliquidy module, based on the Euclidean transport cost between disordered and ordered material states. AFLOW4 can calculate dielectric functions to understand optical and electronic properties of disordered ceramics. The newly introduced human-readable data export feature ensures the uncomplicated incorporation of AFLOW4 in diverse automated workflows. Features relevant to high-entropy research, like prototype identification, partial occupation method, convex hull calculation, and enthalpy corrections based on local atomic environments, have been improved and exhibit substantial speed-up. Together, these enhancements represent a step forward for AFLOW as a valuable tool for research of high-entropy materials.
Cite
@article{arxiv.2507.03422,
title = {AFLOW4: heading toward disorder},
author = {Simon Divilov and Hagen Eckert and Scott D. Thiel and Sean D. Griesemer and Rico Friedrich and Nicholas H. Anderson and Michael J. Mehl and David Hicks and Marco Esters and Nico Hotz and Xiomara Campilongo and Arrigo Calzolari and Stefano Curtarolo},
journal= {arXiv preprint arXiv:2507.03422},
year = {2025}
}