Dataset
QM-22_Glycine
Species content of dataset
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| Name | QM-22_Glycine |
|---|---|
| Extended ID | QM-22_Glycine__Bowman-Li-Qu-Conte-Houston__DS_72dnci6w4f0s_0 |
| Description | The Glycine 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 Jeffrey Li Chen Qu Riccardo Conte Paul L. Houston |
| DOI |
None
https://commons.datacite.org/doi.org/None https://doi.datacite.org/dois/None https://doi.org/None Cite as: Bowman, J. M., Li, J., Qu, C., Conte, R., and Houston, P. L. "QM-22 Glycine." 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 (20.0%)
H (50.0%) N (10.0%) O (20.0%) |
| Number of Configurations | 70,099 |
| Number of Atoms | 700,990 |
| Publication Link | https://doi.org/10.1063/5.0037175 |
| 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_72dnci6w4f0s_0 |
| Downloads | 77 |
| Files | colabfitspec.json |
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