Dataset
QM-22_n-tetradecane_test
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| Name | QM-22_n-tetradecane_test |
|---|---|
| Extended ID | QM-22_n-tetradecane_test__Qu-Houston-Allison-Schneider-Bowman__DS_vv60rbjjwpm6_0 |
| Description | The n-tetradecane testing split of the QM-22 datasets. This split includes DFT calculated atomic forces. Metadata includes energy difference in cm^-1 between given structure and the zig-zag minimum. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. |
| Authors |
Chen Qu Paul L. Houston Thomas Allison Barry I. Schneider Joel M. Bowman |
| DOI |
None
https://commons.datacite.org/doi.org/None https://doi.datacite.org/dois/None https://doi.org/None Cite as: Qu, C., Houston, P. L., Allison, T., Schneider, B. I., and Bowman, J. M. "QM-22 n-tetradecane test." ColabFit, 2025. https://doi.org/None. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces |
| Elements |
C (32.22%)
H (67.78%) |
| Number of Configurations | 89,648 |
| Number of Atoms | 5,375,749 |
| Publication Link | https://doi.org/10.1021/acs.jctc.4c00932 |
| Data Source Link | https://github.com/jmbowma/QM-22 |
| Other Links |
https://doi.org/10.1063/5.0089200 |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_vv60rbjjwpm6_0 |
| Downloads | 77 |
| Files | colabfitspec.json |
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