Dataset
SN2_JCTC_2019
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| Name | SN2_JCTC_2019 |
|---|---|
| Extended ID | SN2_JCTC_2019__Unke-Meuwly__DS_3tspv1150ejj_0 |
| Description | The SN2 dataset was generated as a partner benchmark dataset, along with the 'solvated protein fragments' dataset, for measuring the performance of machine learning models, in particular PhysNet, at describing chemical reactions, long-range interactions, and condensed phase systems. SN2 probes chemical reactions of methyl halides with halide anions, i.e. X- + CH3Y -> CH3X + Y-, and contains structures, for all possible combinations of X,Y = F, Cl, Br, I. The dataset also includes various structures for several smaller molecules that can be formed in fragmentation reactions, such as CH3X, HX, CHX or CH2X- as well as geometries for H2, CH2, CH3+ and XY interhalogen compounds. In total, the dataset provides reference energies, forces, and dipole moments for 452709 structurescalculated at the DSD-BLYP-D3(BJ)/def2-TZVP level of theory using ORCA 4.0.1. |
| Authors |
Oliver T. Unke Markus Meuwly |
| DOI |
10.60732/31df6835
https://commons.datacite.org/doi.org/10.60732/31df6835 https://doi.datacite.org/dois/10.60732%2F31df6835 https://doi.org/10.60732/31df6835 Cite as: Unke, O. T., and Meuwly, M. "SN2 JCTC 2019." ColabFit, 2023. https://doi.org/10.60732/31df6835. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Br (8.51%) C (16.64%) Cl (8.51%) F (8.51%) H (49.31%) I (8.51%) |
| Number of Configurations | 394,684 |
| Number of Atoms | 2,194,246 |
| Links |
https://doi.org/10.5281/zenodo.2605341 https://doi.org/10.1021/acs.jctc.9b00181 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_3tspv1150ejj_0 |
| Files | colabfitspec.json |
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