BOTnet_ACAC_2022_test_600K_MD ...

• Main Authors: Ilyes Batatia, Batzner, Simon, Kovács, Dávid Péter, Musaelian, Albert, Simm, Gregor N. C., Drautz, Ralf, Ortner, Christoph, Kozinsky, Boris, Csányi, Gábor
• Format: Dataset
• Language: English
• Published: ColabFit 2023
• Subjects: ColabFit; Dataset; AgPd_NPJ_2021; Materials Science; https//id.loc.gov/authorities/subjects/sh85082094.html; Machine Learning; https//id.loc.gov/authorities/subjects/sh85079324.html; Techniques/Computational Techniques/First-principles calculations; Techniques/Computational Techniques/Machine Learning; Techniques/Computational Techniques/Molecular Dynamics; Research Areas/Atomic & molecular structure/Potential energy surfaces; Research Areas/Electronic structure/Interatomic & molecular potentials; Orca
• Online Access: https://dx.doi.org/10.60732/c83f94bc; https://materials.colabfit.org/id/DS_k0rexhnv58vn_0

Test set of decorrelated geometries sampled from 600 K xTB MD. 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. ...