Name: sGDML_Malonaldehyde_ccsdt_NC2018_test Extended ID: sGDML_Malonaldehyde_ccsdt_NC2018_test__Chmiela-Sauceda-Muller-Tkatchenko__DS_yw3sqtaq40ll_0 Description: The test set of a train/test pair from the malonaldehyde 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/c459d6f4 Calculated Property Types: atomic_forces cauchy_stress energy Elements: C (33.33%) H (44.44%) O (22.22%) Methods: CCSD(T) Software: Psi4 Number of Configurations: 500 Number of Atoms: 4,500 Publication Link: https://doi.org/10.1038/s41467-018-06169-2 Data Source Link: http://sgdml.org/