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.

数据集关联成果：Lina Zhang†、Yi-Fan Hou†、Fuchun Ge、Pavlo O. Dral*。论文题目：《能量守恒分子动力学并非真正守恒能量》，刊载于《物理化学化学物理（Phys. Chem. Chem. Phys.）》2023年，已录用待刊。DOI：10.1039/D3CP03515H。
* N2O_dynamics.zip：包含一氧化二氮（N₂O）动力学轨迹、TBE能量、使用说明与脚本文件，请查阅该压缩包内的README文件。
* h2_benzene.zip：包含氢气（H₂）与苯体系的动力学轨迹、TBE能量、使用说明与脚本文件，请查阅该压缩包内的README文件。
本数据集包含的分子动力学（Molecular Dynamics）轨迹与红外光谱等数据，均通过开源工具MLatom生成，具体实现细节可参考链接：https://github.com/dralgroup/mlatom/tree/energyconservingmd。