aflow++: a C++ framework for autonomous materials design

TL;DR

aflow++ is a comprehensive C++ framework that automates materials design by providing algorithms for property calculations, modeling complex materials, and ensuring data reliability for large-scale materials discovery.

Contribution

This work presents an overview of aflow++, highlighting its capabilities in high-throughput property calculations, modeling complex materials, and ensuring data consistency for autonomous materials design.

Findings

Supports calculation of structural, electronic, thermodynamic, and thermomechanical properties.

Models complex materials like high-entropy ceramics and metallic glasses.

Includes validation schemes for real-time quality assurance.

Abstract

The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets - facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems