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/).
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:
Recent and Upcoming Publications:
JARVIS: An Integrated Infrastructure for Data-driven Materials Design, https://arxiv.org/abs/2007.01831
Accelerated Discovery of Efficient Solar-cell Materials using Quantum and Machine-learning Methods, Chem. Mater., 31, 15, 5900 (2019). https://doi.org/10.1021/acs.chemmater.9b02166