Name: sGDML_Toluene_ccsdt_NC2018_test Extended ID: sGDML_Toluene_ccsdt_NC2018_test__Chmiela-Sauceda-Muller-Tkatchenko__DS_ega58h2u9rwr_0 Description: The test set of a train/test pair from the toluene 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-pVDZ was used for malonaldehyde. All calculations were performed with the Psi4 software suite. Authors: Stefan Chmiela Huziel E. Sauceda Klaus-Robert Müller Alexandre Tkatchenko DOI: 10.60732/52a54ab9 Calculated Property Types: atomic_forces cauchy_stress energy Elements: C (46.67%) H (53.33%) Methods: CCSD(T) Software: Psi4 Number of Configurations: 501 Number of Atoms: 7,515 Publication Link: https://doi.org/10.1038/s41467-018-06169-2 Data Source Link: http://sgdml.org/