A RESTful API for exchanging materials data in the AFLOWLIB.org consortium

[Display omitted] •REST API implemented enabling materials data exchange in the AFLOWLIB.org consortium repositories.•Available data include formation enthalpies, forces, relaxed coordinates, band structures, DOS and more.•Convex hull plots can be automatically generated from available energy data.•...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Computational materials science 2014-10, Vol.93 (C), p.178-192
Hauptverfasser: Taylor, Richard H., Rose, Frisco, Toher, Cormac, Levy, Ohad, Yang, Kesong, Buongiorno Nardelli, Marco, Curtarolo, Stefano
Format: Artikel
Sprache:eng
Schlagworte:
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung:[Display omitted] •REST API implemented enabling materials data exchange in the AFLOWLIB.org consortium repositories.•Available data include formation enthalpies, forces, relaxed coordinates, band structures, DOS and more.•Convex hull plots can be automatically generated from available energy data.•Full provenance of data is provided to facilitate reproducibility.•Materials object identifiers. The continued advancement of science depends on shared and reproducible data. In the field of computational materials science and rational materials design this entails the construction of large open databases of materials properties. To this end, an Application Program Interface (API) following REST principles is introduced for the AFLOWLIB.org materials data repositories consortium. AUIDs (Aflowlib Unique IDentifier) and AURLs (Aflowlib Uniform Resource Locator) are assigned to the database resources according to a well-defined protocol described herein, which enables the client to access, through appropriate queries, the desired data for post-processing. This introduces a new level of openness into the AFLOWLIB repository, allowing the community to construct high-level work-flows and tools exploiting its rich data set of calculated structural, thermodynamic, and electronic properties. Furthermore, federating these tools will open the door to collaborative investigations of unprecedented scope that will dramatically accelerate the advancement of computational materials design and development.
ISSN:0927-0256
1879-0801
DOI:10.1016/j.commatsci.2014.05.014