Name: JARVIS QMOF
License: CC-BY-4.0

Dataset

JARVIS_QMOF

Download Original Data Files 58.2 MB

Download Dataset Parquet Files 47.8 MB

Download Dataset XYZ Files 35.6 MB

Find on Hugging Face 🤗

View the JARVIS family of datasets

Species content of dataset

Name :

JARVIS_QMOF

Authors :

Andrew S. Rosen, Shaelyn M. Iyer, Debmalya Ray, Zhenpeng Yao, Alán Aspuru-Guzik, Laura Gagliardi, Justin M. Notestein, Randall Q. Snurr

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.

DOI :

https://doi.org/10.60732/67cd629a https://commons.datacite.org/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.

ColabFit ID :

DS_221svb9fxfk7_0

Extended ID :

JARVIS_QMOF__Rosen-Iyer-Ray-Yao-Aspuru-Guzik-Gagliardi-Notestein-Snurr__DS_221svb9fxfk7_0

Date Added :

2023-09-13

License :

CC-BY-4.0

Downloads :

Num. Configurations :

20,425

Num. Atoms :

2,321,633

Calculated Property Types :

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/

Spec File :

colabfitspec.json

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: 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/

Dataset viewer powered by Hugging Face

Report an issue with this dataset

Related Datasets

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.