Before the DP-GEN iterations, an initial dataset was generated by DFT calculations with some distorted structures, including the stable and metastable crystalline Li (BCC, FCC and HCP), Si (Fd3̅ m and I4₁/amd space group) and Li-Si (c-LiSi3, c-Li1Si1, c-Li12Si7, c-Li2Si, c-Li7Si3, c-Li13Si4, c-Li7Si2, c-Li15Si4, c-Li21Si5, and c-Li22Si5) phases from Materials Project . After collecting the dataset, a productive DP model was trained, compressed and applied in subsequent simulations.