Dataset

JARVIS_QMOF



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Name JARVIS_QMOF
Extended ID JARVIS_QMOF_RosenIyerRayYaoAspuru-GuzikGagliardiNotesteinSnurr__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
Elements C (39.72%)
Cu (0.54%)
H (32.58%)
N (7.56%)
O (14.01%)
Pr (0.02%)
S (0.76%)
Gd (0.04%)
Br (0.27%)
Cl (0.55%)
Zn (0.95%)
Ag (0.22%)
Co (0.15%)
Fe (0.04%)
Mn (0.1%)
F (0.57%)
Cd (0.38%)
I (0.21%)
Al (0.15%)
Li (0.05%)
P (0.15%)
Zr (0.07%)
In (0.01%)
Au (0.01%)
K (0.05%)
Hg (0.06%)
Sn (0.02%)
Ni (0.09%)
Tb (0.04%)
Na (0.06%)
Mo (0.03%)
Ho (0.01%)
Pb (0.03%)
Sr (0.02%)
Sb (0.0%)
V (0.02%)
Yb (0.01%)
Dy (0.03%)
Mg (0.04%)
Er (0.02%)
La (0.02%)
Y (0.01%)
Cs (0.01%)
Sm (0.03%)
Pd (0.01%)
Nd (0.03%)
Rh (0.0%)
Si (0.01%)
Ba (0.02%)
B (0.03%)
W (0.01%)
Bi (0.01%)
U (0.02%)
Rb (0.01%)
Ti (0.0%)
Eu (0.01%)
Tl (0.01%)
Ru (0.01%)
Ca (0.03%)
Se (0.01%)
Ga (0.01%)
Hf (0.01%)
As (0.0%)
Ir (0.0%)
Cr (0.0%)
Ce (0.0%)
Pt (0.01%)
Lu (0.0%)
Te (0.0%)
Tc (0.0%)
Tm (0.01%)
Re (0.0%)
Th (0.0%)
Ge (0.0%)
Sc (0.0%)
Nb (0.0%)
Pu (0.0%)
Be (0.0%)
Np (0.0%)
Number of Data Objects 20,425
Number of Configurations 20,425
Number of Atoms 2,321,633
Links https://doi.org/10.1016/j.matt.2021.02.015
https://figshare.com/ndownloader/files/30972640
https://jarvis.nist.gov/
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects Too many to display
ColabFit ID DS_221svb9fxfk7_0
Files colabfitspec.json

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