aflow.org: A web ecosystem of databases, software and tools

Research output: Contribution to journalResearch articleContributedpeer-review

Contributors

  • Marco Esters - , Duke University (Author)
  • Corey Oses - , Duke University (Author)
  • Simon Divilov - , Duke University (Author)
  • Hagen Eckert - , Duke University (Author)
  • Rico Friedrich - , Chair of Theoretical Chemistry, Duke University, Helmholtz-Zentrum Dresden-Rossendorf (HZDR) (Author)
  • David Hicks - , Duke University, LIFT (Author)
  • Michael J. Mehl - , Duke University (Author)
  • Frisco Rose - , Duke University (Author)
  • Andriy Smolyanyuk - , Duke University, Vienna University of Technology (Author)
  • Arrigo Calzolari - , National Research Council of Italy (CNR) (Author)
  • Xiomara Campilongo - , Duke University (Author)
  • Cormac Toher - , Duke University, University of Texas at Dallas (Author)
  • Stefano Curtarolo - , Duke University (Author)

Abstract

To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it — all while considering the diversity of users’ experience levels and usage needs. The recently formulated FAIR principles (Findable, Accessible, Interoperable, and Reusable) establish a common framework to aid these efforts. This article describes aflow.org, a web ecosystem developed to provide FAIR-compliant access to the AFLOW databases. Graphical and programmatic retrieval methods are offered, ensuring accessibility for all experience levels and data needs. aflow.org goes beyond data-access by providing applications to important features of the AFLOW software [1], assisting users in their own calculations without the need to install the entire high-throughput framework. Outreach commitments to provide AFLOW tutorials and materials science education to a global and diverse audiences will also be presented.

Details

Original languageEnglish
Article number111808
JournalComputational materials science
Volume216
Publication statusPublished - 5 Jan 2023
Peer-reviewedYes

Keywords

Keywords

  • Ab initio, aflow, Autonomous materials science, Computational ecosystems, Database, Materials genome initiative, Online tools

Library keywords