Specifically, an ensemble model with three independently seeded MACE models was used to enhance accuracy and provide uncertainty estimates where 𝐹 ̅ 𝛼 represents the mean of the α-component of the predicted forces from all models. To assess the accuracy of the model, the per-atom root mean square error (RMSE), 𝜀 𝑓 , of the ensemble's predicted forces is calculated as