Dataset
rMD17
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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 | 999,988 |
| Number of Atoms | 15,599,712 |
| Links |
https://doi.org/10.6084/m9.figshare.12672038.v3 https://doi.org/10.48550/arXiv.2007.09593 |
| Configuration Sets by Name |
azobenzene — Azobenzene rmd17 configurations benzene — Benzene rmd17 configurations aspirin — Aspirin rmd17 configurations ethanol — Ethanol rmd17 configurations malonaldehyde — Malonaldehyde rmd17 configurations naphthalene — Naphthalene rmd17 configurations paracetamol — Paracetamol rmd17 configurations salicylic — Salicylic rmd17 configurations toluene — Toluene rmd17 configurations uracil — Uracil rmd17 configurations |
| Configuration Sets by ID |
CS_075is9x8qms1_0 CS_4fdcnn71h8ol_0 CS_9j65w4rhkzdu_0 CS_f4gwvwlov589_0 CS_f9uzr69v4nr0_0 CS_hyf0n7p04e8e_0 CS_ibe8ettgrm76_0 CS_tn4f61b7w072_0 CS_ujerchtpoxjr_0 CS_ulasvsehtqq1_0 |
| Calculated Properties | |
| ColabFit ID | DS_8rafgy0ly6bt_0 |
| Files | colabfitspec.json |
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