Dataset
JARVIS_QMOF
Download Dataset XYZ file
| 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 |
| 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. |
| 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://figshare.com/ndownloader/files/30972640 https://doi.org/10.1016/j.matt.2021.02.015 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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