where 𝑂𝑇-𝐵 𝑎,𝑖 and 𝑂𝑇-𝐵 𝑏,𝑗 are the OT-B distances calculated respectively for the 𝑖 th instance of bond type 𝑏 and 𝑗 th instance of angle type 𝑎, with 𝑛 and 𝑚 respectively the number of instances of bond type 𝑏 and angle type 𝑎 in all simulations included in the training set, and 𝐵 and 𝐴 respectively the number of bond and angle types appearing in the CG models included in the training set (Fig. ). The weight 𝑤 2 (set to 50) allows to obtain comparable OT-B values whether the metrics is applied on bonds or angles, and prioritizes adjusting first the distributions of the bonds. Setting 𝑤 2 to 50, a distance of 0.4 Å between the distributions of two bonds is considered equivalent to a distance of 20 degrees between the distributions of two angles.