To test how the stochastic conformational search compares to the systematic search, we use the same data set used to compare the storage densities. The data set contains 100 different double substituted DHA derivatives, which is chosen such that they represents a wide range of energies. Again, the energies are separated into three categories: 20 molecules with high energy storage, 60 with medium, 20 with low. The energy difference for all 100 molecules is computed with GFN2-xTB using a systematic conformational search rotating (θ = 120 degrees) and the stochastic conformer search. Figure At first glance, the two graphs seem quite similar, which illustrates that the energy difference is relatively insensitive to the number of random conformers generated. However, at closer inspection, it is apparent that only generating five conformers leads to more outliers compared to creating 5+5n rot conformers. As a result, two molecules with high storage energy are misclassified (circled in black in figure ). The "5 + 5n rotapproach in Figure (b) follows the trend from the systematic conformer search well. The molecules that deviates from the trend, if anything, overestimates the storage energy, which in the worst case, results in false positives. False positives are not a major concern, because they can be caught at a later stage in the screening procedure.