Dataset
QM-22_Ethanol
Species content of dataset
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| Name | QM-22_Ethanol |
|---|---|
| Extended ID | QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0 |
| Description | The Ethanol set 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 |
Joel M. Bowman Chen Qu Riccardo Conte Apurba Nandi Paul L. Houston Qi Yu |
| DOI |
None
https://commons.datacite.org/doi.org/None https://doi.datacite.org/dois/None https://doi.org/None Cite as: Bowman, J. M., Qu, C., Conte, R., Nandi, A., Houston, P. L., and Yu, Q. "QM-22 Ethanol." 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 (22.22%)
H (66.67%) O (11.11%) |
| Number of Configurations | 11,011 |
| Number of Atoms | 99,099 |
| Publication Link | https://doi.org/10.1063/5.0080506 |
| 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_y315cvty4fgf_0 |
| Downloads | 66 |
| Files | colabfitspec.json |
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