A RESTful API for exchanging Materials Data in the AFLOWLIB.org consortium (1403.2642v3)

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 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.

• The paper presents the development and implementation of a RESTful API for AFLOWLIB.org that standardizes data exchange, access, and provenance for computational materials science data.
• The API utilizes unique identifiers (AUID, AURL) and supports flexible formats like JSON and HTML, ensuring data persistence and traceability with detailed metadata for provenance.
• This infrastructure enables data-driven discovery, facilitates collaborative research through standardized access, and forms a foundation for a future federated materials data landscape.

A RESTful API for Exchanging Materials Data in the AFLOWLIB.org Consortium

The paper discusses the development and implementation of a RESTful API for AFLOWLIB.org, aimed at facilitating data exchange within the computational materials science community. This API is part of the AFLOWLIB consortium and is designed to enhance accessibility to the extensive databases of materials properties available through high-throughput computational studies.

Key Features and Structure

The API employs unique identifiers, specifically the Aflowlib Unique Identifier (AUID) and the Aflowlib Uniform Resource Locator (AURL), to uniquely mark and access resources within the AFLOWLIB database. These identifiers play a critical role in ensuring data persistence and traceability. The API is structured to allow data types formatted in various ways, including HTML, JSON, and plain text, which provides flexibility for different kinds of users and applications.

AFLOWLIB.org's libraries consist of a multi-tiered structure allowing for seamless navigation and interoperability. The base layer, termed the "zero-layer", serves as the overarching SQL interface, which organizes data into hierarchical layers. These layers facilitate the exploration of data from broader project-related information to detailed calculations on particular structures.

Data Provenance and Accessibility

The API emphasizes the importance of data provenance, an essential aspect for achieving reproducibility in scientific research. By providing detailed metadata and a standardized workflow encapsulated within the AFLOW framework, the API ensures that computational experiments can be reliably replicated. This infrastructure aligns with broader initiatives in materials science, such as the Materials Genome Initiative, which aims to expedite the discovery and deployment of advanced materials.

Implications and Future Directions

Implementing such an API has significant implications for the field of computational materials science. It supports the integration of extensive datasets into user-defined workflows, potentially enabling new research frontiers that utilize statistical methods and data analytics to identify trends and insights not discerned through conventional approaches. Furthermore, the API's federated capability encourages collaborative research by offering a standardized access mode to disparate datasets, ensuring proper attribution through detailed metadata.

Looking forward, the AFLOWLIB.org API serves as a foundation for future expansions to incorporate additional data types and extend the range of computational methodologies supported. The vision is for this infrastructure to become a cornerstone of a federated materials data landscape, where cross-consortium interoperability becomes viable, fostering a culture of data sharing and reproducibility.

Conclusion

This paper presents a detailed account of a RESTful API tailored for the needs of the computational materials science community. By prioritizing data accessibility, interoperability, and provenance, it establishes a robust platform that underpins advanced materials research. As the database expands and the API evolves, it is poised to significantly impact both theoretical and practical aspects of materials science, promoting a shift towards data-driven discovery and innovation.