Dataset

JARVIS_QE_TB




Species content of dataset


Dataset viewer powered by Hugging Face

Name :
JARVIS_QE_TB
ColabFit ID :
Description :
The QE-TB dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains configurations generated in Quantum ESPRESSO. JARVIS is a set of tools and datasets built to meet current materials design challenges.
Authors :
Kevin F. Garrity, Kamal Choudhary
DOI :
10.60732/9e9e5b29 https://commons.datacite.org/doi.org/10.60732/9e9e5b29 https://doi.datacite.org/dois/10.60732%2F9e9e5b29 https://doi.org/10.60732/9e9e5b29 Cite as: Garrity, K. F., and Choudhary, K. "JARVIS QE TB." ColabFit, 2023. https://doi.org/10.60732/9e9e5b29.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
829,576
Num. Atoms :
2,578,920
Downloads :
106
Calculated Property Types :
atomic_forces cauchy_stress electronic_band_gap energy formation_energy
Elements :
Ag (1.34%) Al (1.73%) As (1.43%) Au (1.15%) B (1.31%) Ba (3.11%) Be (3.65%) Bi (1.45%) Br (1.41%) C (1.36%) Ca (1.73%) Cd (1.37%) Cl (1.97%) Co (1.59%) Cr (1.44%) Cs (0.71%) Cu (1.85%) F (1.85%) Fe (1.69%) Ga (1.52%) Ge (1.6%) H (1.83%) Hf (1.24%) Hg (0.32%) I (1.15%) In (1.49%) Ir (1.21%) K (0.27%) La (0.93%) Li (2.36%) Mg (1.75%) Mn (1.73%) Mo (1.22%) N (1.61%) Na (1.62%) Nb (1.28%) Ni (1.57%) O (4.72%) Os (1.05%) P (1.93%) Pb (1.32%) Pd (1.42%) Pt (1.27%) Rb (1.21%) Re (1.01%) Rh (1.41%) Ru (1.28%) S (2.29%) Sb (1.57%) Sc (1.44%) Se (1.76%) Si (1.75%) Sn (1.62%) Sr (1.75%) Ta (1.25%) Tc (1.1%) Te (1.66%) Ti (1.88%) Tl (1.46%) V (1.45%) W (1.16%) Y (1.53%) Zn (1.58%) Zr (1.33%)
Methods :
DFT-PBEsol
Software :
Quantum ESPRESSO
Configuration Sets by Name :
Configuration Sets by ID :

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.