Dataset

sGDML_Ethanol_ccsdt_NC2018_test


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Name sGDML_Ethanol_ccsdt_NC2018_test
Extended ID Ethanol_ccsdt_NC2018-test_ChmielaSaucedaMullerTkatchenko__DS_iavvqpb14zqv_0
Description The test set of a train/test pair from the ethanol 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-pVTZ was used for ethanol. All calculations were performed with the Psi4 software suite.
Authors Stefan Chmiela
Huziel E. Sauceda
Klaus-Robert Müller
Alexandre Tkatchenko
DOI 10.60732/76c53b98
https://commons.datacite.org/doi.org/10.60732/76c53b98
https://doi.datacite.org/dois/10.60732%2F76c53b98
https://doi.org/10.60732/76c53b98

Cite as: Chmiela, S., Sauceda, H. E., Müller, K., and Tkatchenko, A. "sGDML Ethanol ccsdt NC2018 test." ColabFit, 2023. https://doi.org/10.60732/76c53b98.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements C (22.22%)
H (66.67%)
O (11.11%)
Number of Data Objects 1,000
Number of Configurations 1,000
Number of Atoms 9,000
Links http://sgdml.org/
https://doi.org/10.1038/s41467-018-06169-2
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_iavvqpb14zqv_0
Files colabfitspec.json

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