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Stach, Eric; DeCost, Brian; Kusne, A. Gilad; Hattrick-Simpers, Jason; Brown, Keith A.; Reyes, Kristofer G.; Schrier, Joshua; Billinge, Simon; Buonassisi, Tonio; Foster, Ian; et al (, Matter)null (Ed.)
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Choudhary, Kamal; Garrity, Kevin F.; Reid, Andrew C.; DeCost, Brian; Biacchi, Adam J.; Hight Walker, Angela R.; Trautt, Zachary; Hattrick-Simpers, Jason; Kusne, A. Gilad; Centrone, Andrea; et al (, npj Computational Materials)null (Ed.)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 .more » « less
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