The effects of charged tetrazole Lewis structures were also observed when we applied this workflow to the prediction of tetrazole impact sensitivity, which yielded models with poorer performance. Our best model for log(IS) using the crystal structure dataset (Figure ) necessitated the removal of six compounds before satisfactory model statistics were obtained (R 2 = 0.86, Q 2 = 0. 83, MAE = 0.17, K-fold R 2 = 0.75). This can largely be attributed to the contributions of 9 out of 31 tetrazole HEMs with "charged" Lewis structures; while the 22 tetrazoles with "uncharged" Lewis structures were modeled with an MAE of 0.34, the remaining 9 compounds with "charged" NBO structures had an MAE of 0.47. While the MLR equation of the log(IS) model retained good interpretability (Figure ), its shortcomings highlighted the necessity for construction of parameters that accounted for multiple natural Lewis structures.