Title: The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design

Abstract

The Joint Automated Repository for Various Integrated Simulations (JARVIS) is an integrated infrastructure to accelerate materials discovery and design using density functional theory (DFT), classical force-fields (FF), and machine learning (ML) techniques. JARVIS is motivated by the Materials Genome Initiative (MGI) principles of developing open-access databases and tools to reduce the cost and development time of materials discovery, optimization, and deployment. The major features of JARVIS are: JARVIS-DFT, JARVIS-FF, JARVIS-ML, and JARVIS-tools. To date, JARVIS consists of ≈40,000 materials and ≈1 million calculated properties in JARVIS-DFT, ≈500 materials and ≈110 force-fields in JARVIS-FF, and ≈25 ML models for material-property predictions in JARVIS-ML, all of which are continuously expanding. JARVIS-tools provides scripts and workflows for running and analyzing various simulations. We compare our computational data to experiments or high-fidelity computational methods wherever applicable to evaluate error/uncertainty in predictions. In addition to the existing workflows, the infrastructure can support a wide variety of other technologically important applications as part of the data-driven materials design paradigm. The JARVIS datasets and tools are publicly available at the website: https://jarvis.nist.gov.

Authors:

Choudhary, Kamal  ^[1];

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• Search DOE PAGES for ORCID "0000-0001-9737-8074"

Garrity, Kevin F. ^[2]; Reid, Andrew C. E.  ^[2];

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• Search DOE PAGES for ORCID "0000-0002-1564-5640"

DeCost, Brian ^[2]; Biacchi, Adam J.  ^[2];

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• Search DOE PAGES for ORCID "0000-0001-5663-2048"

Hight Walker, Angela R.  ^[2];

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• Search DOE PAGES for ORCID "0000-0003-1385-0672"

Trautt, Zachary ^[2]; Hattrick-Simpers, Jason ^[2]; Kusne, A. Gilad  ^[2];

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• Search DOE PAGES for ORCID "0000-0001-8904-2087"

Centrone, Andrea  ^[2];

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• Search DOE PAGES for ORCID "0000-0002-2919-3366"

Davydov, Albert ^[2]; Jiang, Jie ^[3]; Pachter, Ruth ^[3]; Cheon, Gowoon ^[4]; Reed, Evan ^[4]; Agrawal, Ankit ^[5]; Qian, Xiaofeng ^[6]; Sharma, Vinit K.  ^[7];

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Zhuang, Houlong ^[8]; Kalinin, Sergei V.  ^[9]

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• Search DOE PAGES for ORCID "0000-0001-5354-6152"

more »; Sumpter, Bobby G.  ^[9];

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Pilania, Ghanshyam  ^[10];

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Acar, Pinar  ^[11];

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Mandal, Subhasish  ^[12];

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• Search DOE PAGES for ORCID "0000-0001-9662-4165"

Haule, Kristjan ^[12]; Vanderbilt, David  ^[12];

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• Search DOE PAGES for ORCID "0000-0002-2465-9091"

Rabe, Karin ^[12]; Tavazza, Francesca  ^[2]

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+ Show Author Affiliations

1. National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States); Theiss Research, La Jolla, CA (United States); Univ. of Maryland, College Park, MD (United States)
2. National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States)
3. Air Force Research Lab. (AFRL), Wright-Patterson AFB, OH (United States)
4. Stanford Univ., CA (United States)
5. Northwestern Univ., Evanston, IL (United States)
6. Texas A & M Univ., College Station, TX (United States)
7. Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
8. Arizona State Univ., Tempe, AZ (United States)
9. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
10. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
11. Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Blacksburg, VA (United States)
12. Rutgers Univ., Piscataway, NJ (United States)

Publication Date:

Thu Nov 12 00:00:00 EST 2020

Research Org.:

Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); US Department of Commerce; USDOE Laboratory Directed Research and Development (LDRD) Program

OSTI Identifier:

1720234

Alternate Identifier(s):

OSTI ID: 1739956

Report Number(s):

LA-UR-20-25348
Journal ID: ISSN 2057-3960

Grant/Contract Number:  

AC05-00OR22725; TG-DMR-190095; DMR-1629059; DMR-1629346; OAC-1835690; 70NANB19H117; 70NANB19H005; 20200104DR; 89233218CNA000001

Resource Type:

Accepted Manuscript

Journal Name:

npj Computational Materials

Additional Journal Information:

Journal Volume: 6; Journal Issue: 1; Journal ID: ISSN 2057-3960

Publisher:

Nature Publishing Group

Country of Publication:

United States

Language:

English

Subject:

36 MATERIALS SCIENCE; Atomistic models; electronic properties and materials