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

Publication ,  Journal Article
Oses, C; Esters, M; Hicks, D; Divilov, S; Eckert, H; Friedrich, R; Mehl, MJ; Smolyanyuk, A; Campilongo, X; van de Walle, A; Schroers, J ...
Published in: Computational Materials Science
January 25, 2023

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.

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Published In

Computational Materials Science

DOI

ISSN

0927-0256

Publication Date

January 25, 2023

Volume

217

Related Subject Headings

  • Materials
  • 5104 Condensed matter physics
  • 4016 Materials engineering
  • 0912 Materials Engineering
  • 0205 Optical Physics
  • 0204 Condensed Matter Physics
 

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Oses, C., Esters, M., Hicks, D., Divilov, S., Eckert, H., Friedrich, R., … Curtarolo, S. (2023). aflow++: A C++ framework for autonomous materials design. Computational Materials Science, 217. https://doi.org/10.1016/j.commatsci.2022.111889
Oses, C., M. Esters, D. Hicks, S. Divilov, H. Eckert, R. Friedrich, M. J. Mehl, et al. “aflow++: A C++ framework for autonomous materials design.” Computational Materials Science 217 (January 25, 2023). https://doi.org/10.1016/j.commatsci.2022.111889.
Oses C, Esters M, Hicks D, Divilov S, Eckert H, Friedrich R, et al. aflow++: A C++ framework for autonomous materials design. Computational Materials Science. 2023 Jan 25;217.
Oses, C., et al. “aflow++: A C++ framework for autonomous materials design.” Computational Materials Science, vol. 217, Jan. 2023. Scopus, doi:10.1016/j.commatsci.2022.111889.
Oses C, Esters M, Hicks D, Divilov S, Eckert H, Friedrich R, Mehl MJ, Smolyanyuk A, Campilongo X, van de Walle A, Schroers J, Kusne AG, Takeuchi I, Zurek E, Nardelli MB, Fornari M, Lederer Y, Levy O, Toher C, Curtarolo S. aflow++: A C++ framework for autonomous materials design. Computational Materials Science. 2023 Jan 25;217.
Journal cover image

Published In

Computational Materials Science

DOI

ISSN

0927-0256

Publication Date

January 25, 2023

Volume

217

Related Subject Headings

  • Materials
  • 5104 Condensed matter physics
  • 4016 Materials engineering
  • 0912 Materials Engineering
  • 0205 Optical Physics
  • 0204 Condensed Matter Physics