Dataset
QM-22_n-tetradecane_train
Species content of dataset
Dataset viewer powered by Hugging Face
| Name | QM-22_n-tetradecane_train |
|---|---|
| Extended ID | QM-22_n-tetradecane_train__Qu-Houston-Allison-Schneider-Bowman__DS_gtkq8hnj6tdg_0 |
| Description | The n-tetradecane training split of the QM-22 datasets. 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 train." ColabFit, 2025. https://doi.org/None. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces energy |
| Elements |
C (31.82%)
H (68.18%) |
| Number of Configurations | 253,646 |
| Number of Atoms | 11,160,424 |
| 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_gtkq8hnj6tdg_0 |
| Downloads | 82 |
| Files | colabfitspec.json |
No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.