It is difficult to define W i based on theoretical rationale; in other words, W i is a hyperparameter that needs to be chosen so as to obtain the best result. We first roughly estimated the behavior of χ(x) with different W i . The CMD structures obtained from the force-field parameters by roughly changing W i were then checked. From this preliminary examination, the best value of W i was expected to be in the range 100 to 10 000. The final value of W i was obtained by a simple grid-search approach; i.e., the weightings for Ho, hw, ow, and o1= were examined in various combinations to obtain the best parameters. The detailed grid spacing for W i is described in Table of the Supporting Information along with the validation results.