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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