Dataset

sGDML_Ethanol_ccsdt_NC2018_test


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Name :
sGDML_Ethanol_ccsdt_NC2018_test
Extended ID :
sGDML_Ethanol_ccsdt_NC2018_test__Chmiela-Sauceda-Muller-Tkatchenko__DS_iavvqpb14zqv_0
ColabFit ID :
DS_iavvqpb14zqv_0
Files :
colabfitspec.json
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.
Num. Configurations :
1,000
Num. Atoms :
9,000
Downloads :
27
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
C (22.22%) H (66.67%) O (11.11%)
Methods :
CCSD(T)
Software :
Psi4
Publication Link :
https://doi.org/10.1038/s41467-018-06169-2
Data Source Link :
http://sgdml.org/
Configuration Sets by Name :
Configuration Sets by ID :
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