Figure shows the workflow for analyzing various vaterite structures derived from WTMetaD simulations. The workflow comprises structural sampling and refinement via WTMetaD and DFT calculations. The detailed computational conditions are described in later sections. All structures obtained at the minima on the free energy surface (FES) were comprehensively sampled during the WTMetaD simulations. These structures were refined through structural optimization using energy minimization by iteratively adjusting atomic coordinates with MD potentials. The optimized structures were further refined through DFT calculations. This optimization process determines the closest stable structures to those sampled in WTMetaD.