The AFLOW Fleet for Materials Discovery

Reference work entry


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, 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.



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.


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Authors and Affiliations

  1. 1.Department of Mechanical Engineering and Materials ScienceDuke UniversityDurhamUSA
  2. 2.Center for Materials GenomicsDuke UniversityDurhamUSA
  3. 3.Department of Mechanical Engineering and Materials ScienceDuke UniversityDurhamUSA
  4. 4.Center for Materials GenomicsDuke UniversityDurhamUSA
  5. 5.Departamento de Química FísicaUniversidad de SevillaSevillaSpain
  6. 6.Department of Mechanical Engineering and Materials ScienceDuke UniversityDurhamUSA
  7. 7.Center for Materials GenomicsDuke UniversityDurhamUSA
  8. 8.Department of PhysicsNRCNBeer-ShevaIsrael
  9. 9.Department of Mechanical Engineering and Materials ScienceDuke UniversityDurhamUSA
  10. 10.Center for Materials GenomicsDuke UniversityDurhamUSA
  11. 11.Department of Materials Science and EngineeringMassachusetts Institute of TechnologyCambridgeUSA
  12. 12.Center for Materials GenomicsDuke UniversityDurhamUSA
  13. 13.Department of Physics and Science of Advanced Materials ProgramCentral Michigan UniversityMount PleasantUSA
  14. 14.Department of Physics and Science of Advanced Materials ProgramCentral Michigan UniversityMount PleasantUSA
  15. 15.Solvay, Design and Development of Functional Materials DepartmentAXEL’ONE Collaborative Platform – Innovative MaterialsSaint Fons CedexFrance
  16. 16.Department of Physics and Science of Advanced Materials ProgramCentral Michigan UniversityMount PleasantUSA
  17. 17.Department of Physics and Department of ChemistryUniversity of North TexasDentonUSA
  18. 18.Department of Physics and AstronomyBrigham Young UniversityProvoUSA
  19. 19.Institute of Materials ChemistryTU WienViennaAustria
  20. 20.Universitè Grenoble AlpesGrenobleFrance
  21. 21.CEA, LITENGrenobleFrance
  22. 22.CEA, LITENGrenobleFrance
  23. 23.Department of ChemistryState University of New York at BuffaloBuffaloUSA
  24. 24.Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal ChemistryUNCChapel HillUSA
  25. 25.Eshelman School of PharmacyUniversity of North CarolinaChapel HillUSA
  26. 26.School of Physics and CRANN InstituteTrinity CollegeDublinIreland
  27. 27.Center for Materials GenomicsDuke UniversityDurhamUSA
  28. 28.Department of ChemistrySt. Olaf CollegeNorthfieldUSA
  29. 29.Center for Nanophysics and Advanced MaterialsUniversity of MarylandCollege ParkUSA
  30. 30.Department of Materials Science and EngineeringUniversity of MarylandCollege ParkUSA
  31. 31.United States Naval AcademyAnnapolisUSA
  32. 32.Center for Materials GenomicsDuke UniversityDurhamUSA
  33. 33.Department of PhysicsBinghamton University, State University of New YorkBinghamtonUSA
  34. 34.Center for Materials GenomicsDuke UniversityDurhamUSA
  35. 35.Department of NanoEngineeringUniversity of California San DiegoLa JollaUSA
  36. 36.Center for Materials GenomicsDuke UniversityDurhamUSA
  37. 37.CNR-NANO Research Center S3ModenaItaly
  38. 38.Dipartimento di FisicaInformatica e Matematica, Universitá di Modena and Reggio EmiliaModenaItaly
  39. 39.Center for Materials GenomicsDuke UniversityDurhamUSA
  40. 40.CNR-NANO Research Center S3ModenaItaly
  41. 41.Department of Physics and Department of ChemistryUniversity of North TexasDentonUSA
  42. 42.Brazilian Nanotechnology National Laboratory (LNNano)CNPEMCampinasBrazil
  43. 43.Dipartimento di FisicaUniversit‘a di Roma Tor VergataRomaItaly
  44. 44.Department of Physics and Department of ChemistryUniversity of North TexasDentonUSA
  45. 45.Center for Materials GenomicsDuke UniversityDurhamUSA
  46. 46.Center for Materials GenomicsDuke UniversityDurhamUSA
  47. 47.Department of Physics and Science of Advanced Materials ProgramCentral Michigan UniversityMount PleasantUSA
  48. 48.Center for Materials GenomicsDuke UniversityDurhamUSA
  49. 49.Department of Mechanical Engineering and Materials ScienceDuke UniversityDurhamUSA
  50. 50.Fritz-Haber-Institut der Max-Planck-GesellschaftBerlin-DahlemGermany

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