Dataset
sGDML_Aspirin_ccsd_NC2018_test
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| Name | sGDML_Aspirin_ccsd_NC2018_test |
|---|---|
| Extended ID | sGDML_Aspirin_ccsd_NC2018_test__Chmiela-Sauceda-Müller-Tkatchenko__DS_4e7a9g2kav0a_0 |
| Description | The test set of a train/test pair from the aspirin dataset from sGDML. To create the coupled cluster datasets, the data used for training the models were created by running abinitio 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 by all-electron coupled cluster with single, double and perturbative triple excitations (CCSD(T)). The Dunning correlation-consistent basis set CCSD/cc-pVDZ was used for aspirin. All calculations were performed with the Psi4 software suite. |
| Authors |
Stefan Chmiela Huziel E. Sauceda Klaus-Robert Müller Alexandre Tkatchenko |
| DOI |
10.60732/083a6253
https://commons.datacite.org/doi.org/10.60732/083a6253 https://doi.datacite.org/dois/10.60732%2F083a6253 https://doi.org/10.60732/083a6253 Cite as: Chmiela, S., Sauceda, H. E., Müller, K., and Tkatchenko, A. "sGDML Aspirin ccsd NC2018 test." ColabFit, 2023. https://doi.org/10.60732/083a6253. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (42.86%) H (38.1%) O (19.05%) |
| Number of Configurations | 500 |
| Number of Atoms | 10,500 |
| 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_4e7a9g2kav0a_0 |
| Files | colabfitspec.json |
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