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. <i>Phys. Chem. Chem. Phys.</i> <b>2023</b>, <i>Just Accepted</i>. 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 directory<br><br>The 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.

本数据集关联论文：张丽娜^†、侯一帆^†、葛富春、帕夫洛·O·德拉尔（Pavlo O. Dral）*. 保能分子动力学实则不保能. <i>《物理化学化学物理》(Phys. Chem. Chem. Phys.)</i> <b>2023</b>，<i>已接收待刊</i>。DOI: 10.1039/D3CP03515H.
* N2O_dynamics.zip：包含一氧化二氮（N₂O）动力学轨迹、TBE能量、操作说明与脚本，详见该压缩包内的README文件
* h2_benzene.zip：包含氢气（H₂）与苯的动力学轨迹、TBE能量、操作说明与脚本，详见该压缩包内的README文件

本数据集所包含的诸如分子动力学（Molecular Dynamics）轨迹与红外（Infrared Spectroscopy）光谱之类的数据均基于开源工具MLatom生成，具体实现方式详见https://github.com/dralgroup/mlatom/tree/energyconservingmd。