The minimum in the fitness graph yielded the final 3D structure aligning best with the reference ADF STEM image in terms of atom count and projected atomic column position . The retrieved structure primarily comprises 100 and 111 facets separated by edges and corners. A quantitative comparison with the exact 3D model of the reference image verified the proposed methodology . Discrepancies in the number of atoms between reconstructed and original input model atomic columns were minimal, attributed to methodological limitations and atom movement during MD relaxations. Surface structure analysis highlighted an accuracy of over 95% in identifying the reconstructed Au NP's surface structure .