Dataset

JARVIS_QMOF


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Name JARVIS_QMOF
Extended ID JARVIS_QMOF__Rosen-Iyer-Ray-Yao-Aspuru-Guzik-Gagliardi-Notestein-Snurr__DS_221svb9fxfk7_0
Description The JARVIS_QMOF dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains configurations from the Quantum Metal-Organic Frameworks (QMOF) dataset, comprising quantum-chemical properties for >14,000 experimentally synthesized MOFs. QMOF contains "DFT-ready" data: filtered to remove omitted, overlapping, unbonded or deleted atoms, along with other kinds of problematic structures commented on in the literature. Data were generated via high-throughput DFT workflow, at the PBE-D3(BJ) level of theory using VASP software. JARVIS is a set of tools and collected datasets built to meet current materials design challenges.
Authors Andrew S. Rosen
Shaelyn M. Iyer
Debmalya Ray
Zhenpeng Yao
Alán Aspuru-Guzik
Laura Gagliardi
Justin M. Notestein
Randall Q. Snurr
DOI 10.60732/67cd629a
https://commons.datacite.org/doi.org/10.60732/67cd629a
https://doi.datacite.org/dois/10.60732%2F67cd629a
https://doi.org/10.60732/67cd629a

Cite as: Rosen, A. S., Iyer, S. M., Ray, D., Yao, Z., Aspuru-Guzik, A., Gagliardi, L., Notestein, J. M., and Snurr, R. Q. "JARVIS QMOF." ColabFit, 2023. https://doi.org/10.60732/67cd629a.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types cauchy_stress
electronic_band_gap
energy
Elements
Ag (0.22%)
Al (0.15%)
As (0.0%)
Au (0.01%)
B (0.03%)
Ba (0.02%)
Be (0.0%)
Bi (0.01%)
Br (0.27%)
C (39.72%)
Ca (0.03%)
Cd (0.38%)
Ce (0.0%)
Cl (0.55%)
Co (0.15%)
Cr (0.0%)
Cs (0.01%)
Cu (0.54%)
Dy (0.03%)
Er (0.02%)
Eu (0.01%)
F (0.57%)
Fe (0.04%)
Ga (0.01%)
Gd (0.04%)
Ge (0.0%)
H (32.58%)
Hf (0.01%)
Hg (0.06%)
Ho (0.01%)
I (0.21%)
In (0.01%)
Ir (0.0%)
K (0.05%)
La (0.02%)
Li (0.05%)
Lu (0.0%)
Mg (0.04%)
Mn (0.1%)
Mo (0.03%)
N (7.56%)
Na (0.06%)
Nb (0.0%)
Nd (0.03%)
Ni (0.09%)
Np (0.0%)
O (14.01%)
P (0.15%)
Pb (0.03%)
Pd (0.01%)
Pr (0.02%)
Pt (0.01%)
Pu (0.0%)
Rb (0.01%)
Re (0.0%)
Rh (0.0%)
Ru (0.01%)
S (0.76%)
Sb (0.0%)
Sc (0.0%)
Se (0.01%)
Si (0.01%)
Sm (0.03%)
Sn (0.02%)
Sr (0.02%)
Tb (0.04%)
Tc (0.0%)
Te (0.0%)
Th (0.0%)
Ti (0.0%)
Tl (0.01%)
Tm (0.01%)
U (0.02%)
V (0.02%)
W (0.01%)
Y (0.01%)
Yb (0.01%)
Zn (0.95%)
Zr (0.07%)
Number of Configurations 20,425
Number of Atoms 2,321,633
Publication Link https://doi.org/10.1016/j.matt.2021.02.015
Data Source Link https://figshare.com/ndownloader/files/30972640
Other Links https://jarvis.nist.gov/
Configuration Sets by Name
Configuration Sets by ID
ColabFit ID DS_221svb9fxfk7_0
Downloads 15
Files colabfitspec.json

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