Ilyes Batatia,
Simon Batzner,
Dávid Péter Kovács,
Albert Musaelian,
Gregor N. C. Simm,
Ralf Drautz,
Christoph Ortner,
Boris Kozinsky,
Gábor Csányi,
Version 0 of Colab Fit Dataset published 2023 via ColabFit
Energies of the isolated atoms evalauted at the reference DFT settings. 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.