Dataset
QM-22_Malonaldehyde
Species content of dataset
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| Name | QM-22_Malonaldehyde |
|---|---|
| Extended ID | QM-22_Malonaldehyde__Wang-Braams-Bowman-Carter-Tew__DS_5yp2nd8n5nau_0 |
| Description | The Malonaldehyde set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. 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 |
Yimin Wang Bastiaan J. Braams Joel M. Bowman Stuart Carter David P. Tew |
| DOI |
None
https://commons.datacite.org/doi.org/None https://doi.datacite.org/dois/None https://doi.org/None Cite as: Wang, Y., Braams, B. J., Bowman, J. M., Carter, S., and Tew, D. P. "QM-22 Malonaldehyde." ColabFit, 2025. https://doi.org/None. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
energy |
| Elements |
C (33.33%)
H (44.44%) O (22.22%) |
| Number of Configurations | 11,145 |
| Number of Atoms | 100,305 |
| Publication Link | https://doi.org/10.1063/1.2937732 |
| 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_5yp2nd8n5nau_0 |
| Downloads | 69 |
| Files | colabfitspec.json |
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