The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design Academic Article uri icon

abstract

  • AbstractThe 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.

published proceedings

  • npj Computational Materials

altmetric score

  • 9.08

author list (cited authors)

  • Choudhary, K., Garrity, K. F., Reid, A., DeCost, B., Biacchi, A. J., Hight Walker, A. R., ... Tavazza, F

citation count

  • 43

complete list of authors

  • Choudhary, Kamal||Garrity, Kevin F||Reid, Andrew CE||DeCost, Brian||Biacchi, Adam J||Hight Walker, Angela R||Trautt, Zachary||Hattrick-Simpers, Jason||Kusne, A Gilad||Centrone, Andrea||Davydov, Albert||Jiang, Jie||Pachter, Ruth||Cheon, Gowoon||Reed, Evan||Agrawal, Ankit||Qian, Xiaofeng||Sharma, Vinit||Zhuang, Houlong||Kalinin, Sergei V||Sumpter, Bobby G||Pilania, Ghanshyam||Acar, Pinar||Mandal, Subhasish||Haule, Kristjan||Vanderbilt, David||Rabe, Karin||Tavazza, Francesca

publication date

  • December 2020