Dataset

JARVIS-QM9-DGL


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Name JARVIS-QM9-DGL
Extended ID JARVIS-QM9-DGL__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_tat5i46x3hkr_0
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.
Calculated Property Types energy
Elements C (35.23%)
F (0.13%)
H (51.2%)
N (5.67%)
O (7.76%)
Number of Configurations 130,831
Number of Atoms 2,358,210
Links https://ndownloader.figshare.com/files/28541196
https://doi.org/10.1038/sdata.2014.22
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_tat5i46x3hkr_0
Files colabfitspec.json

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