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Summary

JARVIS-DFT (Website: https://www.ctcms.nist.gov/~knc6/JVASP.html ) is a materials property repository focused on density functional theory (DFT) predictions of material properties, especially for crystalline materials. JARVIS-DFT is a part of the NIST-JARVIS project (https://jarvis.nist.gov/).
 

Description

JARVIS-DFT hosts materials property data for ~40000 bulk and ~1000 low-dimensional crystalline materials and the database is continuously expanding. Some of the properties in the database are: formation energies, bandgaps, elastic, piezoelectric, dielectric constants, and magnetic moments,  exfoliation energies for van der Waals bonded materials, improved meta-GGA bandgaps, frequency-dependent dielectric function, spin-orbit spillage, spectroscopy limited maximum efficiency (SLME), infrared (IR) intensities, electric field gradient (EFG), heterojunction classifications, and Wannier tight-binding Hamiltonians.  Additional resources are available at: 

 

JARVIS-DFT overview
Credit: Kamal Choudhary

Major Accomplishments

Recent and Upcoming Publications: 


 

Created October 24, 2017, Updated August 23, 2020