Fig. 7: Test set results for Training Set 2 optimization of LJ parameters with RESP partial charges.
From: Data-driven analysis of the number of Lennard–Jones types needed in a force field
Errors and objective function values are reported for the Test Set 2 compounds. Objective function values are scaled by 1/3 (see main text). These results are for the replicates that gave minimum training set values of the objective function for each model.
