2014/03/31 by Richard H. Taylor, Frisco Rose, Cormac Toher +3 · 1 citation
Physics and Astronomy · Computer Science · #cond-mat.mtrl-sci #cs.DL
paper · pdf · doi:10.1016/j.commatsci.2014.05.014
published as Comp. Mat. Sci., 93, 2014, 178-192 · 22 pages, 7 figures
arxiv created 2014/05/02 · arxiv updated 2014/08/01
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 would open the door to collaborative investigation of the data by an unprecedented extended community of users to accelerate the advancement of computational materials design and development.