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

ColabFit ID :

DS_221svb9fxfk7_0

Files :

colabfitspec.json

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.

Num. Configurations :

20,425

Num. Atoms :

2,321,633

Downloads :

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%)

Methods :

DFT-PBE+D3(BJ)

Software :

VASP 5.4.4

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 :

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 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%) Methods: DFT-PBE+D3(BJ) Software: VASP 5.4.4 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/

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