JARVIS DFT Data
datasetposted on 27.10.2018, 01:11 by Kamal Choudhary, Irina Kalish, Ryan Beams, Gowoon Cheon, Evan Reed, Francesca Tavazza, Hacking Materials
Various properties of 25,923 bulk materials and 636 2D materials computed with the OptB88vdW and TBmBJ functionals taken from the JARVIS DFT database.
This dataset was modified from the JARVIS DFT database developed by NIST (1-4). The column naming scheme has been revised, a composition column created, and several columns removed.
Data is available as Monty Encoder encoded JSON and as the source Monty Encoder encoded JSON file. Recommended access method is with the matminer Python package using the datasets module.
Note on citations: If you found this dataset useful and would like to cite it in your work, please be sure to cite its original sources below rather than or in addition to this page.
3D Dataset discussed in:
Elastic properties of bulk and low-dimensional materials using van der Waals density functional Kamal Choudhary, Gowoon Cheon, Evan Reed, and Francesca Tavazza Phys. Rev. B 98, 014107
Original 3D Data file sourced from:
choudhary, kamal; https://orcid.org/0000-0001-9737-8074 (2018): jdft_3d.json. figshare. Dataset.
2D Dataset discussed in:
High-throughput Identification and Characterization of Two dimensional Materials using Density functional theory
Kamal Choudhary, Irina Kalish, Ryan Beams & Francesca Tavazza Scientific Reports volume 7, Article number: 5179 (2017)
Original 2D Dataset sourced from:
choudhary, kamal; https://orcid.org/0000-0001-9737-8074 (2018): jdft_2d-7-7-2018.json. figshare. Dataset.