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.