Name: sGDML_Ethanol_ccsdt_NC2018_test Extended ID: sGDML_Ethanol_ccsdt_NC2018_test__Chmiela-Sauceda-Muller-Tkatchenko__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 Calculated Property Types: atomic_forces cauchy_stress energy Elements: C (22.22%) H (66.67%) O (11.11%) Methods: CCSD(T) Software: Psi4 Number of Configurations: 1,000 Number of Atoms: 9,000 Publication Link: https://doi.org/10.1038/s41467-018-06169-2 Data Source Link: http://sgdml.org/