Data for 'A systematic study on the metallophilicity of ordered five-atomic-layer MXenes using high-throughput automated workflow and machine learning'

These files accompany the manuscript 'A systematic study on the metallophilicity of ordered five-atomic-layer MXenes using high-throughput automated workflow and machine learning'. In this manuscript, the metallophilicity of ordered five-atomic-layer MXenes to a total of eight kinds of metal (Li, Na, K, Mg, Ca, Fe, Zn, and Al) anodes is investigated using density functional theory (DFT) and machine learning (ML) schemes.本数据集配套的研究论文题为《基于高通量自动化流程与机器学习的有序五原子层MXenes（MXenes）亲金属性系统研究》。该论文采用密度泛函理论（DFT）与机器学习（ML）方法，系统研究了有序五原子层MXenes对共计8种金属负极（Li、Na、K、Mg、Ca、Fe、Zn、Al）的亲金属性。