Dataset

sGDML_Ethanol_ccsdt_NC2018_train



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Name sGDML_Ethanol_ccsdt_NC2018_train
Extended ID Ethanol_ccsdt_NC2018-train_ChmielaSaucedaMullerTkatchenko__DS_dalgmbg32lwz_0
Description The train 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
Elements C (22.22%)
H (66.67%)
O (11.11%)
Number of Data Objects 998
Number of Configurations 998
Number of Atoms 8,982
Links https://doi.org/10.1038/s41467-018-06169-2
http://sgdml.org/
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_dalgmbg32lwz_0
Files colabfitspec.json

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