DMREF

Data Reproducibility and Traceability forCommunity Materials Databases: Qresp for MatD3

The discovery of new materials as well as the determination of a vast set of materials properties for science and technology is a fast-growing field of research, with contributions from many groups worldwide.

Volker Blum (Duke University)

Scientific Achievement: The interfaces of the Qresp and MatD3 software packages (http://www.qresp.org/ and https://github.com/HybriD3-database/MatD3) have been connected and extended for research data reproducibility and availability. Significance and Impact: The availability of the combined Qresp-MatD3 solution will enable the community to take a significant step forward in making available the vast trove of newly generated materials research data for validation and reuse, in a distributed fashion.

Materials data from individual research groups is traditionally disseminated by means of loosely interconnected, peer-reviewed publications. The combined Qresp MatD³ solution allows researchers to enter their data as well as associated publication and reproducibility information in a single workflow: i) Creation of a MatD³ entry with simultaneous generation of the corresponding metadata for Qresp curation and exploration; ii) Generation of Qresp metadata for an already existing MatD³ entry, and iii) Generation of MatD³ entries from Qresp metadata.