MatD3: A Database and Online Presentation Package for Research Data Supporting Materials Discovery, Design, and Dissemination

Laasner, Raul; Du, Xiaochen; Tanikanti, Aditya; Clayton, Connor; Govoni, Marco; Galli, Giulia; Ropo, Matti; Blum, Volker

doi:10.21105/joss.01945

Title: MatD³: A Database and Online Presentation Package for Research Data Supporting Materials Discovery, Design, and Dissemination

Abstract

The package presented here (MatD³) is intended to be a simple solution to make diverse datasets available individually and rapidly for reproducibility or other purposes. Furthermore, traditional data curation efforts such as SpringerMaterials (“SpringerMaterials,” n.d.) or topical reviews have long supported the task of summarizing diverse sets of materials data from the community, but data in curated, reusable collections are not yet available for many classes of materials and material properties. Small and large research groups are struggling to find and access scientific data presented in scientific papers due to the lack of established queriable web interfaces to heterogenous sets of data. MatD3 is an open-source, dedicated database and web application framework designed to store, curate and disseminate experimental and theoretical materials data generated by individual research groups or research consortia. A research group can set up its own instance of MatD³ and publish scientific results or simply use an existing online MatD³ instance. Disseminating research data in this form enables broader access, reproducibility, and repurposing of scientific products. MatD³is a general purpose database that does not focus on any specific level of theory or experimental method. Instead, the focus is on storing and making accessible the data andmore »« less

Authors:

^[1]; Du, Xiaochen ^[1]; Tanikanti, Aditya ^[2]; Clayton, Connor ^[3];

^[4]; Galli, Giulia ^[4]; Ropo, Matti ^[5]; Blum, Volker ^[1]

Duke Univ., Durham, NC (United States)
Univ. of Chicago, IL (United States)
Carnegie Mellon Univ., Pittsburgh, PA (United States)
Univ. of Chicago, IL (United States); Argonne National Lab. (ANL), Argonne, IL (United States)
Univ. of Turku (Finland)

Publication Date:: Thu Jan 16 00:00:00 EST 2020

Research Org.:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Org.:: National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; Midwest Integrated Center for Computational Materials (MICCoM)

OSTI Identifier:: 1603306

Grant/Contract Number:: AC02-06CH11357; DMR-1729297; DMR-1841206

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Open Source Software

Additional Journal Information:: Journal Volume: 5; Journal Issue: 45; Journal ID: ISSN 2475-9066

Publisher:: Open Source Initiative - NumFOCUS

Country of Publication:: United States

Language:: English

Subject:: 97 MATHEMATICS AND COMPUTING

Citation Formats


                    Laasner, Raul, Du, Xiaochen, Tanikanti, Aditya, Clayton, Connor, Govoni, Marco, Galli, Giulia, Ropo, Matti, and Blum, Volker. MatD3: A Database and Online Presentation Package for Research Data Supporting Materials Discovery, Design, and Dissemination.  United States: N. p., 2020. 
Web.  doi:10.21105/joss.01945.

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                    Laasner, Raul, Du, Xiaochen, Tanikanti, Aditya, Clayton, Connor, Govoni, Marco, Galli, Giulia, Ropo, Matti, & Blum, Volker. MatD3: A Database and Online Presentation Package for Research Data Supporting Materials Discovery, Design, and Dissemination.  United States.  https://doi.org/10.21105/joss.01945

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                    Laasner, Raul, Du, Xiaochen, Tanikanti, Aditya, Clayton, Connor, Govoni, Marco, Galli, Giulia, Ropo, Matti, and Blum, Volker. Thu .  
"MatD3: A Database and Online Presentation Package for Research Data Supporting Materials Discovery, Design, and Dissemination".  United States.  https://doi.org/10.21105/joss.01945.  https://www.osti.gov/servlets/purl/1603306.

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@article{osti_1603306,

  title        = {MatD3: A Database and Online Presentation Package for Research Data Supporting Materials Discovery, Design, and Dissemination},

  author       = {Laasner, Raul and Du, Xiaochen and Tanikanti, Aditya and Clayton, Connor and Govoni, Marco and Galli, Giulia and Ropo, Matti and Blum, Volker},

  abstractNote = {The package presented here (MatD3) is intended to be a simple solution to make diverse datasets available individually and rapidly for reproducibility or other purposes. Furthermore, traditional data curation efforts such as SpringerMaterials (“SpringerMaterials,” n.d.) or topical reviews have long supported the task of summarizing diverse sets of materials data from the community, but data in curated, reusable collections are not yet available for many classes of materials and material properties. Small and large research groups are struggling to find and access scientific data presented in scientific papers due to the lack of established queriable web interfaces to heterogenous sets of data. MatD3 is an open-source, dedicated database and web application framework designed to store, curate and disseminate experimental and theoretical materials data generated by individual research groups or research consortia. A research group can set up its own instance of MatD3 and publish scientific results or simply use an existing online MatD3 instance. Disseminating research data in this form enables broader access, reproducibility, and repurposing of scientific products. MatD3 is a general purpose database that does not focus on any specific level of theory or experimental method. Instead, the focus is on storing and making accessible the data and making it straightforward to curate them.},

  doi          = {10.21105/joss.01945},

  journal      = {Journal of Open Source Software},

  number       = 45,

  volume       = 5,

  place        = {United States},

  year         = {Thu Jan 16 00:00:00 EST 2020},

  month        = {Thu Jan 16 00:00:00 EST 2020}

}

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Journal Article:

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Works referenced in this record:

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)
journal, September 2013

Saal, James E.; Kirklin, Scott; Aykol, Muratahan
JOM, Vol. 65, Issue 11
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Govoni, Marco; Munakami, Milson; Tanikanti, Aditya
Scientific Data, Vol. 6, Issue 1
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AFLOW: An automatic framework for high-throughput materials discovery
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Curtarolo, Stefano; Setyawan, Wahyu; Hart, Gus L. W.
Computational Materials Science, Vol. 58
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The Materials Data Facility: Data Services to Advance Materials Science Research
journal, July 2016

Blaiszik, B.; Chard, K.; Pruyne, J.
JOM, Vol. 68, Issue 8
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Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
journal, July 2013

Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy
APL Materials, Vol. 1, Issue 1
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AFLOW: An automatic framework for high-throughput materials discovery
text, January 2013

Curtarolo, Stefano; Setyawan, Wahyu; Hart, Gus L. W.
arXiv
DOI: 10.48550/arxiv.1308.5715

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Title: MatD3: A Database and Online Presentation Package for Research Data Supporting Materials Discovery, Design, and Dissemination

Abstract

Citation Formats

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD) journal, September 2013

Qresp, a tool for curating, discovering and exploring reproducible scientific papers journal, January 2019

AFLOW: An automatic framework for high-throughput materials discovery journal, June 2012

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Title: MatD³: A Database and Online Presentation Package for Research Data Supporting Materials Discovery, Design, and Dissemination

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)
journal, September 2013

Qresp, a tool for curating, discovering and exploring reproducible scientific papers
journal, January 2019

AFLOW: An automatic framework for high-throughput materials discovery
journal, June 2012

The Materials Data Facility: Data Services to Advance Materials Science Research
journal, July 2016

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
journal, July 2013

AFLOW: An automatic framework for high-throughput materials discovery
text, January 2013