Dataset
JARVIS_QMOF
Download Dataset XYZ file
| Name | JARVIS_QMOF |
|---|---|
| Extended ID | JARVIS_QMOF_RosenIyerRayYaoAspuru-GuzikGagliardiNotesteinSnurr__DS_4pucd0z2bcxf_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%) Cd (0.38%) Zn (0.95%) Pr (0.02%) S (0.76%) Gd (0.04%) Br (0.27%) Cl (0.55%) Ag (0.22%) Er (0.02%) Co (0.15%) Al (0.15%) Ni (0.09%) Fe (0.04%) Mn (0.1%) F (0.57%) Ba (0.02%) Zr (0.07%) U (0.02%) Tl (0.01%) Na (0.06%) Sr (0.02%) I (0.21%) La (0.02%) Li (0.05%) P (0.15%) W (0.01%) In (0.01%) Au (0.01%) K (0.05%) Hg (0.06%) Sn (0.02%) Tb (0.04%) Mo (0.03%) Eu (0.01%) Ho (0.01%) Pb (0.03%) Sb (0.0%) V (0.02%) Yb (0.01%) Cs (0.01%) Dy (0.03%) Mg (0.04%) Ca (0.03%) Y (0.01%) Pt (0.01%) Si (0.01%) Sm (0.03%) Pd (0.01%) Bi (0.01%) Nd (0.03%) Rb (0.01%) Rh (0.0%) Lu (0.0%) Ru (0.01%) B (0.03%) Hf (0.01%) Se (0.01%) Te (0.0%) Ti (0.0%) Ga (0.01%) Tc (0.0%) Tm (0.01%) Ce (0.0%) As (0.0%) Ir (0.0%) Cr (0.0%) Ge (0.0%) Re (0.0%) Sc (0.0%) Nb (0.0%) Th (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://jarvis.nist.gov/ https://figshare.com/ndownloader/files/30972640 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Data Objects | Too many to display |
| ColabFit ID | DS_4pucd0z2bcxf_0 |
| Files | colabfitspec.json |
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