Dataset
sGDML_Malonaldehyde_ccsdt_NC2018_test
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| Name | sGDML_Malonaldehyde_ccsdt_NC2018_test |
|---|---|
| Extended ID | sGDML_Malonaldehyde_ccsdt_NC2018_test__Chmiela-Sauceda-Müller-Tkatchenko__DS_yw3sqtaq40ll_0 |
| Description | The test set of a train/test pair from the malonaldehyde dataset from sGDML. To create the coupled cluster datasets, the data used for training the models were created by running ab initio MD in the NVT ensemble using the Nosé-Hoover thermostat at 500 K during a 200 ps simulation with a resolution of 0.5 fs. Energies and forces were recalculated using all-electron coupled cluster with single, double and perturbative triple excitations (CCSD(T)). The Dunning correlation-consistent basis set cc-pVDZ was used for malonaldehyde. All calculations were performed with the Psi4 software suite. |
| Authors |
Stefan Chmiela Huziel E. Sauceda Klaus-Robert Müller Alexandre Tkatchenko |
| DOI |
10.60732/c459d6f4
https://commons.datacite.org/doi.org/10.60732/c459d6f4 https://doi.datacite.org/dois/10.60732%2Fc459d6f4 https://doi.org/10.60732/c459d6f4 Cite as: Chmiela, S., Sauceda, H. E., Müller, K., and Tkatchenko, A. "sGDML Malonaldehyde ccsdt NC2018 test." ColabFit, 2023. https://doi.org/10.60732/c459d6f4. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (33.33%) H (44.44%) O (22.22%) |
| Number of Configurations | 500 |
| Number of Atoms | 4,500 |
| Links |
http://sgdml.org/ https://doi.org/10.1038/s41467-018-06169-2 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_yw3sqtaq40ll_0 |
| Files | colabfitspec.json |
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