Name: sGDML_Aspirin_ccsd_NC2018_train Extended ID: sGDML_Aspirin_ccsd_NC2018_train__Chmiela-Sauceda-Muller-Tkatchenko__DS_xy48avqcknnk_0 Description: The train set of a train/test pair from the aspirin dataset from sGDML. To create the coupled cluster datasets, the data used for training the models were created by running abinitio 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 by all-electron coupled cluster with single, double and perturbative triple excitations (CCSD(T)). The Dunning correlation-consistent basis set CCSD/cc-pVDZ was used for aspirin. All calculations were performed with the Psi4 software suite. Authors: Stefan Chmiela Huziel E. Sauceda Klaus-Robert Müller Alexandre Tkatchenko DOI: 10.60732/51775b8b Calculated Property Types: atomic_forces energy Elements: C (42.86%) H (38.1%) O (19.05%) Methods: CCSD Software: Psi4 Number of Configurations: 996 Number of Atoms: 20,916 Publication Link: https://doi.org/10.1038/s41467-018-06169-2 Data Source Link: http://sgdml.org/