Name: sGDML_Benzene_DFT_NC2018 Extended ID: sGDML_Benzene_DFT_NC2018__Chmiela-Sauceda-Muller-Tkatchenko__DS_q9y1aat05u42_0 Description: The data used for training the DFT models were created 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. Forces and energies were computed using all-electrons at the generalized gradient approximation level of theory with the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional, treating van der Waals interactions with the Tkatchenko-Scheffler (TS) method. All calculations were performed with FHI-aims. The final training data was generated by subsampling the full trajectory under preservation of the Maxwell-Boltzmann distribution for the energies. Authors: Stefan Chmiela Huziel E. Sauceda Klaus-Robert Müller Alexandre Tkatchenko DOI: 10.60732/18404d62 Calculated Property Types: atomic_forces cauchy_stress energy Elements: C (50.0%) H (50.0%) Methods: DFT-PBE+TS Software: FHI-aims Number of Configurations: 49,862 Number of Atoms: 598,344 Publication Link: https://doi.org/10.1126/sciadv.1603015 Data Source Link: http://sgdml.org/ Other Links: https://doi.org/10.1038/s41467-018-06169-2