Name: BOTnet_ACAC_2022_train_600K_MD Extended ID: BOTnet_ACAC_2022_train_600K_MD__Batatia-Batzner-Kovacs-Musaelian-Simm-Drautz-Ortner-Kozinsky-Csanyi__DS_632yputkfhpg_0 Description: 500 decorrelated geometries sampled from 600 K xTB MD run. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package. Authors: Ilyes Batatia Simon Batzner Dávid Péter Kovács Albert Musaelian Gregor N. C. Simm Ralf Drautz Christoph Ortner Boris Kozinsky Gábor Csányi DOI: 10.60732/7239a192 Calculated Property Types: atomic_forces cauchy_stress energy Elements: C (33.33%) H (53.33%) O (13.33%) Methods: DFT-PBE+D3 Software: ORCA 5.0 Number of Configurations: 500 Number of Atoms: 7,500 Publication Link: https://doi.org/10.1038/s42256-024-00956-x Data Source Link: https://github.com/davkovacs/BOTNet-datasets Other Links: https://doi.org/10.48550/arXiv.2205.06643