Dataset
rMD17
Species content of dataset
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| Name | rMD17 |
|---|---|
| Extended ID | rMD17__Christensen-Lilienfeld__DS_8rafgy0ly6bt_0 |
| Description | A dataset of 10 molecules (aspirin, azobenzene, benzene, ethanol, malonaldehyde, naphthalene, paracetamol, salicylic, toluene, uracil) with 100,000 structures calculated for each at the PBE/def2-SVP level of theory using ORCA. Based on the MD17 dataset, but with refined measurements. |
| Authors |
Anders S. Christensen O. Anatole von Lilienfeld |
| DOI |
10.60732/682fe04a
https://commons.datacite.org/doi.org/10.60732/682fe04a https://doi.datacite.org/dois/10.60732%2F682fe04a https://doi.org/10.60732/682fe04a Cite as: Christensen, A. S., and Lilienfeld, O. A. "rMD17." ColabFit, 2023. https://doi.org/10.60732/682fe04a. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (43.59%)
H (44.23%) N (3.21%) O (8.97%) |
| Number of Configurations | 999,906 |
| Number of Atoms | 15,598,381 |
| Publication Link | https://doi.org/10.48550/arXiv.2007.09593 |
| Data Source Link | https://doi.org/10.6084/m9.figshare.12672038.v3 |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_8rafgy0ly6bt_0 |
| Downloads | 4 |
| Files | colabfitspec.json |
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