User applications driven by the community contribution framework MPContribs in the Materials Project. (12th October 2015)

• Record Type: Journal Article
• Authors: Huck, P.; Gunter, D.; Cholia, S.; Winston, D.; N'Diaye, A. T.; Persson, K.
• Other Names: Olabarriaga Silvia Delgado guestEditor.; Wilkins‐Diehr Nancy guestEditor.; Smari Waleed W. guestEditor.; Bakhouya Mohamed guestEditor.; Fiore Sandro guestEditor.; Aloisio Giovanni guestEditor.
• Is Part Of: Concurrency and computation. Volume 28:Number 7(2016)
• Page Start: 1982
• Page End: 1993
• Publication Date: 2015-10-12
• Subjects: Science Gateways -- databases -- user‐contributed data -- materials science; Parallel processing (Electronic computers) -- Periodicals; Parallel computers -- Periodicals; 004.35
• DOI: 10.1002/cpe.3698
• Languages: English
• ISSNs: 1532-0626

Abstract

Summary: This work discusses how the MPContribs framework in the Materials Project (MP) allows user‐contributed data to be shown and analyzed alongside the core MP database. The MP is a searchable database of electronic structure properties of over 65, 000 bulk solid materials, which is accessible through a web‐based science‐gateway. We describe the motivation for enabling user contributions to the materials data and present the framework's features and challenges in the context of two real applications. These use cases illustrate how scientific collaborations can build applications with their own 'user‐contributed' data using MPContribs. The Nanoporous Materials Explorer application provides a unique search interface to a novel dataset of hundreds of thousands of materials, each with tables of user‐contributed values related to material adsorption and density at varying temperature and pressure. The Unified Theoretical and Experimental X‐ray Spectroscopy application discusses a full workflow for the association, dissemination, and combined analyses of experimental data from the Advanced Light Source with MP's theoretical core data, using MPContribs tools for data formatting, management, and exploration. The capabilities being developed for these collaborations are serving as the model for how new materials data can be incorporated into the MP website with minimal staff overhead while giving powerful tools for data search and display to the user community. Copyright © 2015 John Wiley & Sons, Ltd.