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arXiv:1712.00422 (cond-mat)
[Submitted on 1 Dec 2017]

Title:The AFLOW Fleet for Materials Discovery

Authors:Cormac Toher, Corey Oses, David Hicks, Eric Gossett, Frisco Rose, Pinku Nath, Demet Usanmaz, Denise C. Ford, Eric Perim, Camilo E. Calderon, Jose J. Plata, Yoav Lederer, Michal Jahnátek, Wahyu Setyawan, Shidong Wang, Junkai Xue, Kevin Rasch, Roman V. Chepulskii, Richard H. Taylor, Geena Gomez, Harvey Shi, Andrew R. Supka, Rabih Al Rahal Al Orabi, Priya Gopal, Frank T. Cerasoli, Laalitha Liyanage, Haihang Wang, Ilaria Siloi, Luis A. Agapito, Chandramouli Nyshadham, Gus L. W Hart, Jesús Carrete, Fleur Legrain, Natalio Mingo, Eva Zurek, Olexandr Isayev, Alexander Tropsha, Stefano Sanvito, Robert M. Hanson, Ichiro Takeuchi, Michael J. Mehl, Aleksey N. Kolmogorov, Kesong Yang, Pino D'Amico, Arrigo Calzolari, Marcio Costa, Riccardo De Gennaro, Marco Buongiorno Nardelli, Marco Fornari, Ohad Levy, Stefano Curtarolo
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Abstract:The traditional paradigm for materials discovery has been recently expanded to incorporate substantial data driven research. With the intent to accelerate the development and the deployment of new technologies, the AFLOW Fleet for computational materials design automates high-throughput first principles calculations, and provides tools for data verification and dissemination for a broad community of users. AFLOW incorporates different computational modules to robustly determine thermodynamic stability, electronic band structures, vibrational dispersions, thermo-mechanical properties and more. The AFLOW data repository is publicly accessible online at this http URL, with more than 1.7 million materials entries and a panoply of queryable computed properties. Tools to programmatically search and process the data, as well as to perform online machine learning predictions, are also available.
Comments: 14 pages, 8 figures
Subjects: Materials Science (cond-mat.mtrl-sci)
Cite as: arXiv:1712.00422 [cond-mat.mtrl-sci]
  (or arXiv:1712.00422v1 [cond-mat.mtrl-sci] for this version)
  https://doi.org/10.48550/arXiv.1712.00422

Submission history

From: Stefano Curtarolo [view email]
[v1] Fri, 1 Dec 2017 17:29:09 UTC (5,044 KB)
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