Abstract
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.
Highlights
Data-driven materials science has gained considerable traction over the last decade or so
Other examples of online databases for materials properties include that being implemented by the Engineering Virtual Organization for Cyber Design (EVOCD) [18], which contains a repository of experimental data, materials constants and computational tools for use in Integrated Computational Material Engineering (ICME)
We have developed a simple WEB-based Application Program Interface (API) to greatly improve the accessibility and utility of the AFLOWLIB database [14] to the scientific community
Summary
Data-driven materials science has gained considerable traction over the last decade or so. This layer contains information about one system calculated in one particular configuration (e.g. AgTi in configuration $prototype=66 (C11b [38, 39])) For entries in this layer, the AURL could be of the type $aurl=server:AFLOWDATA/LIB2_RAW/AgTi_sv/66/. This $aurl points to an aflowlib.out describing this specific structure properties. The prototypes’ database acts as a look-up table to common Strukturbericht designations [38, 39] and may refer to geometries included in the Inorganic Crystal Structure Database (ICSD) [40,41,42] In the latter case, a legitimate entry would be something like .../AgTi_sv/ICSD_58369.AB/, where the structure composed of Ag and Ti is calculated in the configuration defined by $prototype=ICSD_58369, and the postfix .AB indicates the species ordering: e.g. We welcome other groups to set up versions of AUIDs and to communicate with us the necessary identification data so that our consortium can offer WEB links to entries beyond the ones prepared by its current members
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