Dataset
rMD17
Download Dataset XYZ file
| Name | rMD17 |
|---|---|
| Extended ID | rMD17_ChristensenLilienfeld__DS_3znoidgiaz6o_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 |
| Elements |
C (43.59%) H (44.23%) O (8.97%) N (3.21%) |
| Number of Data Objects | 999,988 |
| 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_oo61hnfc7luh_0 CS_psaoe4769fj7_0 CS_a9u0gce36hym_0 CS_ze2y2zkwza3e_0 CS_i2fn9xb73lyl_0 CS_vtppx8ad3w1i_0 CS_s166yhzrd4gt_0 CS_vccwiyv05rcs_0 CS_ho88sm7eyyy9_0 CS_amj161lhuu89_0 |
| Data Objects | Too many to display |
| ColabFit ID | DS_3znoidgiaz6o_0 |
| Files | colabfitspec.json |
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