Data for "Energy-Conserving Molecular Dynamics is Not Energy Conserving"

Data for:Lina Zhang†, Yi-Fan Hou†, Fuchun Ge, Pavlo O. Dral*. Energy-conserving molecular dynamics is not energy conserving. Phys. Chem. Chem. Phys. 2023, Just Accepted. DOI: 10.1039/D3CP03515H.* N2O_dynamics.zip - trajectories and TBE energies of N2O dynamics, instructions, and scripts, see also README file in this zipped directory* h2_benzene.zip - trajectories and TBE energies of H2 and benzene dynamics, instructions, and scripts, see also README file in this zipped directoryThe data such as MD trajectories and IR spectra were generated with the open-source MLatom as described in https://github.com/dralgroup/mlatom/tree/energyconservingmd.