The molecular dynamics (MD) datasets in this package range in size from 150k to nearly 1M conformational geometries. All trajectories are calculated at a temperature of 500 K and a resolution of 0.5 fs. The molecules have different sizes and the molecular PESs exhibit different levels of complexity. The energy range across all data points within a set spans from 20 to 48 kcal/mol. Force components range from 266 to 570 kcal/mol/A. The total energy and force labels for each dataset were computed using the PBE+vdW-TS electronic structure method. All geometries are in Angstrom, energies and forces are given in kcal/mol and kcal/mol/A respectively. The data is provided in xyz format with one file per conformation. The energy and force labels for each geometry are included in the comment line. This way the files remain valid xyz files. Positions are given in Angstroms, energies are given in kcal/mol.
S. Chmiela, A. Tkatchenko, H. E. Sauceda, I. Poltavsky, K. T. Schütt, K.-R. Müller Machine Learning of Accurate Energy-Conserving Molecular Force Fields, Sci. Adv. 3(5), e1603015, 2017.
small molecules, energy and force,
Curator: weilai