where w f , w s , and w e are weighting factors. In addition, an atomic-type-dependent weighting factor, W i , was introduced to account for Ho and its interactions with surrounding atoms. For each AIMD step, force data were sampled for three directions (α = x, y, z) on each atom, and stress and potential-energy data are sampled in six dimensions (αβ = xx, yy, zz, xy, xz, yz).