DFT training data and fine-tuned MACE model for lithium storage and transport in Cu8B14 monolayers
This dataset accompanies the manuscript “Unraveling Lithium Storage and Defect-Modulated Transport in 2D Copper Boride: From First Principles to Machine-Learned Molecular Dynamics”. The archive contains the DFT-labelled configurations used to fine-tune a MACE-MP-0 interatomic potential for Cu-B-Li systems, including th...