Dataset for the publication: Development of a Mg/O ReaxFF Potential to describe the Passivation Processes in Magnesium-Ion Batteries

This dataset contains all input and output files of the performed calculations, which results were published in the ChemSusChem article: 'Development of a Mg/O ReaxFF Potential to describe the Passivation Processes in Magnesium-Ion Batteries' (https://doi.org/10.1002/cssc.202201821). A preprint of the publication is further available under: https://doi.org/10.26434/chemrxiv-2022-3chph.

本数据集包含本次计算所产生的全部输入与输出文件，其计算结果已发表于《ChemSusChem》期刊论文《开发用于描述镁离子电池钝化过程的Mg/O反应力场（ReaxFF）势能参数》（https://doi.org/10.1002/cssc.202201821）。此外，该研究的预印本可通过以下链接获取：https://doi.org/10.26434/chemrxiv-2022-3chph。