A Community Contribution Framework for Sharing Materials Data with Materials Project

A Community Contribution Framework for Sharing Materials Data with Materials Project

TitleA Community Contribution Framework for Sharing Materials Data with Materials Project
Publication TypeConference Paper
Year of Publication2015
AuthorsPatrick Huck, Anubhav Jain, Dan Gunter, Donald Winston, Kristin A Persson
Conference Name2015 IEEE 11th International Conference on e-Science (e-Science)2015 IEEE 11th International Conference on e-Science
Date Published08/2015
PublisherIEEE
Conference LocationMunich, Germany
Abstract

As scientific discovery becomes increasingly datadriven, software platforms are needed to efficiently organize and disseminate data from disparate sources. This is certainly the case in the field of materials science. For example, Materials Project has generated computational data on over 60,000 chemical compounds and has made that data available through a web portal and REST interface. However, such portals must seek to incorporate community submissions to expand the scope of scientific data sharing. In this paper, we describe MPContribs, a computing/software infrastructure to integrate and organize contributions of simulated or measured materials data from users. Our solution supports complex submissions and provides interfaces that allow contributors to share analyses and graphs. A RESTful API exposes mechanisms for book-keeping, retrieval and aggregation of submitted entries, as well as persistent URIs or DOIs that can be used to reference the data in publications. Our approach isolates contributed data from a host project’s quality-controlled core data and yet enables analyses across the entire dataset, programmatically or through customized web apps. We expect the developed framework to enhance collaborative determination of material properties and to maximize the impact of each contributor’s dataset. In the long-term, MPContribs seeks to make Materials Project an institutional, and thus community-wide, memory for computational and experimental materials science.

DOI10.1109/eScience.2015.75
Refereed DesignationRefereed