fs). Dominant results of simulations including radial distribution functions (RDFs), coordination numbers (CN), root-mean-squared displacements (RMSD), and energy evolution, were analyzed to evaluate the accuracy of the optimized potentials. Detailed MD simulation results revealed that the optimized EAM potentials from GAEAM can accurately reproduce the structural and dynamic properties of the selected alloys. This work demonstrates that GAEAM provides a robust and efficient tool for EAM potential optimization, which can be extended to a wide range of solid and alloy systems. This package also reduces the manual effort required for potential parameter tuning, facilitating progress in computational materials science research.
Zhang et al. (Thu,) studied this question.