Dataset

JARVIS-QM9-DGL


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Name :
JARVIS-QM9-DGL
Extended ID :
JARVIS-QM9-DGL__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_tat5i46x3hkr_0
ColabFit ID :
DS_tat5i46x3hkr_0
Files :
colabfitspec.json
Description :
The JARVIS-QM9-DGL dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains configurations from the QM9 dataset, originally created as part of the datasets at quantum-machine.org, as implemented with the Deep Graph Library (DGL) Python package. Units for r2 (electronic spatial extent) are a0^2; for alpha (isotropic polarizability), a0^3; for mu (dipole moment), D; for Cv (heat capacity), cal/mol K. Units for all other properties are eV. JARVIS is a set of tools and collected datasets built to meet current materials design challenges.
Authors :
Raghunathan Ramakrishnan, Pavlo O. Dral, Matthias Rupp, O. Anatole von Lilienfeld
DOI :
10.60732/403cd4f2 https://commons.datacite.org/doi.org/10.60732/403cd4f2 https://doi.datacite.org/dois/10.60732%2F403cd4f2 https://doi.org/10.60732/403cd4f2 Cite as: Ramakrishnan, R., Dral, P. O., Rupp, M., and Lilienfeld, O. A. "JARVIS-QM9-DGL." ColabFit, 2023. https://doi.org/10.60732/403cd4f2.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
130,831
Num. Atoms :
2,358,210
Downloads :
86
Calculated Property Types :
energy
Elements :
C (35.23%) F (0.13%) H (51.2%) N (5.67%) O (7.76%)
Methods :
DFT-B3LYP
Software :
Gaussian 09
Publication Link :
https://doi.org/10.1038/sdata.2014.22
Data Source Link :
https://ndownloader.figshare.com/files/28541196
Configuration Sets by Name :
Configuration Sets by ID :
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