DOI: 10.1002/cpe.3698. User applications driven by the community contribution framework MPContribs in the Materials Project

User applications driven by the community contribution framework MPContribs in the Materials Project

10.1002/cpe.3698

Crossref journal-article

Wiley

Concurrency and Computation: Practice and Experience (311)

Abstract

SummaryThis 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.

Bibliography

Huck, P., Gunter, D., Cholia, S., Winston, D., NâDiaye, A. T., & Persson, K. (2015). User applications driven by the community contribution framework MPContribs in the Materials Project. Concurrency and Computation: Practice and Experience, 28(7), 1982â1993. Portico.

Authors 6

P. Huck (first)
D. Gunter (additional)
S. Cholia (additional)
D. Winston (additional)
A. T. N'Diaye (additional)
K. Persson (additional)

References 32 Referenced 21

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{'key': 'e_1_2_10_4_1', 'article-title': 'A community contribution framework for sharing materials data with Materials Project', 'author': 'Huck P', 'year': '2015', 'journal-title': 'IEEE Computer Society Press'} / IEEE Computer Society Press / A community contribution framework for sharing materials data with Materials Project by Huck P (2015)
MongoDB. (Available from:https://www.mongodb.org/) [Accessed on 24 August 2015].
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10.1016/j.commatsci.2014.10.037
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10.1039/C4EE03515A
BergerhoffG BrownID AllenFH SieversR.Crystallographic databases.International Union of Crystallography Chester 1987;77–95.
10.1016/j.commatsci.2012.10.028
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{'key': 'e_1_2_10_33_1', 'first-page': '7', 'article-title': 'InChI – the worldwide chemical structure identifier standard', 'volume': '5', 'author': 'Heller S', 'year': '2013', 'journal-title': 'Journal of Chemical Information and Modeling'} / Journal of Chemical Information and Modeling / InChI – the worldwide chemical structure identifier standard by Heller S (2013)

Dates

Type	When
Created	9 years, 10 months ago (Oct. 13, 2015, 11:51 a.m.)
Deposited	1 year, 11 months ago (Sept. 2, 2023, 10:17 a.m.)
Indexed	1 month, 3 weeks ago (July 3, 2025, 5:25 a.m.)
Issued	9 years, 10 months ago (Oct. 12, 2015)
Published	9 years, 10 months ago (Oct. 12, 2015)
Published Online	9 years, 10 months ago (Oct. 12, 2015)
Published Print	9 years, 3 months ago (May 1, 2016)

Funders 3

Department of Energy's Basic Energy Sciences program
Awards1
1. EDCBEE
Department of Energy, Office of Science, BES
Office of Science of the US Department of Energy
Awards1
1. DEAC02-05CH11231

BibTeX

@article{Huck_2015, title={User applications driven by the community contribution framework MPContribs in the Materials Project}, volume={28}, ISSN={1532-0634}, url={http://dx.doi.org/10.1002/cpe.3698}, DOI={10.1002/cpe.3698}, number={7}, journal={Concurrency and Computation: Practice and Experience}, publisher={Wiley}, author={Huck, P. and Gunter, D. and Cholia, S. and Winston, D. and N’Diaye, A. T. and Persson, K.}, year={2015}, month=oct, pages={1982–1993} }

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