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

Publikation: Beitrag in FachzeitschriftForschungsartikelBeigetragenBegutachtung

Beitragende

  • Marco Esters - , Duke University (Autor:in)
  • Corey Oses - , Duke University (Autor:in)
  • Simon Divilov - , Duke University (Autor:in)
  • Hagen Eckert - , Duke University (Autor:in)
  • Rico Friedrich - , Professur für Theoretische Chemie, Duke University, Helmholtz-Zentrum Dresden-Rossendorf, Technische Universität Dresden (Autor:in)
  • David Hicks - , Duke University, LIFT (Autor:in)
  • Michael J. Mehl - , Duke University (Autor:in)
  • Frisco Rose - , Duke University (Autor:in)
  • Andriy Smolyanyuk - , Duke University, Technische Universitat Wien (Autor:in)
  • Arrigo Calzolari - , National Research Council of Italy (CNR) (Autor:in)
  • Xiomara Campilongo - , Duke University (Autor:in)
  • Cormac Toher - , Duke University, University of Texas at Dallas (Autor:in)
  • Stefano Curtarolo - , Duke University (Autor:in)

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

OriginalspracheEnglisch
Aufsatznummer111808
FachzeitschriftComputational materials science
Jahrgang216
PublikationsstatusVeröffentlicht - 5 Jan. 2023
Peer-Review-StatusJa

Schlagworte

Schlagwörter

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