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The AFLOW Fleet for Materials Discovery

Handbook of Materials Modeling

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, thermomechanical properties, and more. The AFLOW data repository is publicly accessible online at aflow.org, with more than 1.8 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.

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Acknowledgements

The authors acknowledge support from DOD-ONR (N00014-13-1-0030, N00014-13-1-0635, N00014-17-1-2090, N00014-16-1-2781, N00014-15-1-2583, N00014-15-1-2266), DOE (DE-AC02-05CH11231, specifically BES Grant # EDCBEE), and the Duke University Center for Materials Genomics. SC acknowledges support by the Alexander von Humboldt-Foundation – Max Planck Society (Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin-Dahlem, Germany). CO acknowledges support from the National Science Foundation Graduate Research Fellowship under Grant No. DGF-1106401. AFLOW calculations were performed at the Duke University Center for Materials Genomics and at the Fulton Supercomputer Lab – Brigham Young University. The authors thank Amir Natan, Matthias Scheffler, Luca Ghiringhelli, Kenneth Vecchio, Don Brenner, and Jon-Paul Maria for helpful discussions.

Author information

Authors and Affiliations

  1. Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC, USA

    Cormac Toher, Corey Oses, David Hicks, Eric Gossett, Frisco Rose, Pinku Nath, Demet Usanmaz, Denise C. Ford, Eric Perim, Camilo E. Calderon, 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, Fleur Legrain, Ichiro Takeuchi, Arrigo Calzolari & Stefano Curtarolo

  2. Center for Materials Genomics, Duke University, Durham, NC, USA

    Cormac Toher, Corey Oses, David Hicks, Eric Gossett, Frisco Rose, Pinku Nath, Demet Usanmaz, Denise C. Ford, Eric Perim, Camilo E. Calderon, Michal Jahnátek, Wahyu Setyawan, Shidong Wang, Junkai Xue, Kevin Rasch, Roman V. Chepulskii, Geena Gomez, Harvey Shi, Jesús Carrete, Fleur Legrain, Natalio Mingo, Eva Zurek, Olexandr Isayev, Alexander Tropsha, Stefano Sanvito, Robert M. Hanson, Michael J. Mehl, Arrigo Calzolari & Stefano Curtarolo

  3. Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC, USA

    Jose J. Plata, Andrew R. Supka, Natalio Mingo, Ichiro Takeuchi, Michael J. Mehl, Aleksey N. Kolmogorov, Kesong Yang, Pino D’Amico & Marcio Costa

  4. Center for Materials Genomics, Duke University, Durham, NC, USA

    Jose J. Plata, Andrew R. Supka, Eva Zurek, Aleksey N. Kolmogorov, Arrigo Calzolari, Marcio Costa, Riccardo De Gennaro, Marco Buongiorno Nardelli & Marco Fornari

  5. Departamento de Química Física, Universidad de Sevilla, Sevilla, Spain

    Jose J. Plata, Rabih Al Rahal Al Orabi, Olexandr Isayev, Alexander Tropsha, Aleksey N. Kolmogorov, Marco Buongiorno Nardelli & Stefano Curtarolo

  6. Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC, USA

    Yoav Lederer, Rabih Al Rahal Al Orabi, Olexandr Isayev, Alexander Tropsha, Kesong Yang, Marco Buongiorno Nardelli & Ohad Levy

  7. Center for Materials Genomics, Duke University, Durham, NC, USA

    Yoav Lederer, Priya Gopal, Stefano Sanvito, Kesong Yang, Marco Fornari & Ohad Levy

  8. Department of Physics, NRCN, Beer-Sheva, Israel

    Yoav Lederer, Frank T. Cerasoli, Laalitha Liyanage, Haihang Wang, Ilaria Siloi, Luis A. Agapito, Stefano Sanvito, Pino D’Amico, Marco Fornari & Ohad Levy

  9. Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC, USA

    Richard H. Taylor, Chandramouli Nyshadham, Gus L. W Hart, Robert M. Hanson, Pino D’Amico & Marco Fornari

  10. Center for Materials Genomics, Duke University, Durham, NC, USA

    Richard H. Taylor

  11. Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA, USA

    Richard H. Taylor

  12. Center for Materials Genomics, Duke University, Durham, NC, USA

    Harvey Shi

  13. Department of Physics and Science of Advanced Materials Program, Central Michigan University, Mount Pleasant, MI, USA

    Andrew R. Supka

  14. Science of Advanced Materials Program, Central Michigan University, Mount Pleasant, MI, USA

    Andrew R. Supka

  15. Department of Physics and Science of Advanced Materials Program, Central Michigan University, Mount Pleasant, MI, USA

    Rabih Al Rahal Al Orabi

  16. Solvay, Design and Development of Functional Materials Department, AXEL’ONE Collaborative Platform – Innovative Materials, Saint Fons Cedex, France

    Rabih Al Rahal Al Orabi

  17. Department of Physics and Science of Advanced Materials Program, Central Michigan University, Mount Pleasant, MI, USA

    Priya Gopal

  18. Department of Physics and Department of Chemistry, University of North Texas, Denton, TX, USA

    Frank T. Cerasoli, Laalitha Liyanage, Haihang Wang, Ilaria Siloi & Luis A. Agapito

  19. Department of Physics and Astronomy, Brigham Young University, Provo, UT, USA

    Chandramouli Nyshadham & Gus L. W Hart

  20. Institute of Materials Chemistry, TU Wien, Vienna, Austria

    Jesús Carrete

  21. Universitè Grenoble Alpes, Grenoble, France

    Fleur Legrain

  22. CEA, LITEN, Grenoble, France

    Fleur Legrain

  23. CEA, LITEN, Grenoble, France

    Natalio Mingo

  24. Department of Chemistry, State University of New York at Buffalo, Buffalo, NY, USA

    Eva Zurek

  25. Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, UNC, Chapel Hill, NC, USA

    Olexandr Isayev & Alexander Tropsha

  26. Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC, USA

    Olexandr Isayev & Alexander Tropsha

  27. Center for Materials Genomics, Duke University, Durham, NC, USA

    Stefano Sanvito

  28. School of Physics, AMBER and CRANN Institute, Trinity College, Dublin, Ireland

    Stefano Sanvito

  29. Department of Chemistry, St. Olaf College, Northfield, MN, USA

    Robert M. Hanson

  30. Center for Nanophysics and Advanced Materials, University of Maryland, College Park, MD, USA

    Ichiro Takeuchi

  31. Department of Materials Science and Engineering, University of Maryland, College Park, MD, USA

    Ichiro Takeuchi

  32. United States Naval Academy, Annapolis, MD, USA

    Michael J. Mehl

  33. Center for Materials Genomics, Duke University, Durham, NC, USA

    Michael J. Mehl

  34. Department of Physics, Binghamton University, State University of New York, Binghamton, NY, USA

    Aleksey N. Kolmogorov

  35. Center for Materials Genomics, Duke University, Durham, NC, USA

    Aleksey N. Kolmogorov

  36. Department of NanoEngineering, University of California San Diego, La Jolla, CA, USA

    Kesong Yang

  37. Center for Materials Genomics, Duke University, Durham, NC, USA

    Kesong Yang

  38. CNR-NANO Research Center S3, Modena, Italy

    Pino D’Amico

  39. Dipartimento di Fisica, Informatica e Matematica, Universitá di Modena and Reggio Emilia, Modena, Italy

    Pino D’Amico

  40. Center for Materials Genomics, Duke University, Durham, NC, USA

    Arrigo Calzolari

  41. CNR-NANO Research Center S3, Modena, Italy

    Arrigo Calzolari

  42. Department of Physics and Department of Chemistry, University of North Texas, Denton, TX, USA

    Arrigo Calzolari

  43. Brazilian Nanotechnology National Laboratory (LNNano), CNPEM, Campinas, Brazil

    Marcio Costa

  44. Dipartimento di Fisica, Universit‘a di Roma Tor Vergata, Roma, Italy

    Riccardo De Gennaro

  45. Center for Materials Genomics, Duke University, Durham, NC, USA

    Marco Buongiorno Nardelli

  46. Department of Physics and Department of Chemistry, University of North Texas, Denton, TX, USA

    Marco Buongiorno Nardelli

  47. Center for Materials Genomics, Duke University, Durham, NC, USA

    Marco Fornari

  48. Department of Physics and Science of Advanced Materials Program, Central Michigan University, Mount Pleasant, MI, USA

    Marco Fornari

  49. Science of Advanced Materials Program, Central Michigan University, Mount Pleasant, MI, USA

    Marco Fornari

  50. Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC, USA

    Stefano Curtarolo

  51. Center for Materials Genomics, Duke University, Durham, NC, USA

    Stefano Curtarolo

  52. Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin-Dahlem, Germany

    Stefano Curtarolo

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Corresponding authors

Correspondence to Cormac Toher or Stefano Curtarolo .

Editor information

Editors and Affiliations

  1. Institute of Physics, École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland

    Wanda Andreoni

  2. Department of Nuclear Science & Engineering , Massachusetts Institute of Technology , Cambridge, MA, USA

    Sidney Yip

Section Editor information

  1. Laboratory of theory and simulation of materials, Swiss Federal Institute of Technology, Lausanne, Switzerland

    Nicola Marzari

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© 2018 Springer Nature Switzerland AG

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Cite this entry

Toher, C. et al. (2018). The AFLOW Fleet for Materials Discovery. In: Andreoni, W., Yip, S. (eds) Handbook of Materials Modeling . Springer, Cham. https://doi.org/10.1007/978-3-319-42913-7_63-1

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  • DOI: https://doi.org/10.1007/978-3-319-42913-7_63-1

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  • Publisher Name: Springer, Cham

  • Print ISBN: 978-3-319-42913-7

  • Online ISBN: 978-3-319-42913-7

  • eBook Packages: Springer Reference Physics and AstronomyReference Module Physical and Materials ScienceReference Module Chemistry, Materials and Physics

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Chapter history

  1. Latest

    The AFLOW Fleet for Materials Discovery
    Published:
    07 February 2019

    DOI: https://doi.org/10.1007/978-3-319-42913-7_63-2

  2. Original

    The AFLOW Fleet for Materials Discovery
    Published:
    14 September 2018

    DOI: https://doi.org/10.1007/978-3-319-42913-7_63-1

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