Dataset
ISO17_NC_2017
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| Name | ISO17_NC_2017 |
|---|---|
| Extended ID | ISO17_NC_2017__Vandermause-Xie-Lim-Owen-Kozinsky__DS_ngsaypfb9rnj_0 |
| Description | 129 molecules of composition C7O2H10 from the QM9 dataset with 5000 conformational geometries apiece. Molecular dynamics data was simulated using the Fritz-Haber Institute ab initio simulation software. |
| Authors |
Jonathan Vandermause Yu Xie Jin Soo Lim Cameron J. Owen Boris Kozinsky |
| DOI |
10.60732/ad0a0039
https://commons.datacite.org/doi.org/10.60732/ad0a0039 https://doi.datacite.org/dois/10.60732%2Fad0a0039 https://doi.org/10.60732/ad0a0039 Cite as: Vandermause, J., Xie, Y., Lim, J. S., Owen, C. J., and Kozinsky, B. "ISO17 NC 2017." ColabFit, 2023. https://doi.org/10.60732/ad0a0039. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (36.84%)
H (52.63%) O (10.53%) |
| Number of Configurations | 640,791 |
| Number of Atoms | 12,175,029 |
| Publication Link | https://proceedings.neurips.cc/paper/2017/hash/303ed4c69846ab36c2904d3ba8573050-Abstract.html |
| Data Source Link | http://quantum-machine.org/datasets/ |
| Other Links |
https://doi.org/10.1038/s41467-019-12875-2 https://doi.org/10.1038/ncomms13890 https://doi.org/10.1038/sdata.2014.22 |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_ngsaypfb9rnj_0 |
| Downloads | 4 |
| Files | colabfitspec.json |
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