To test the accuracy of the MD density modeling protocol introduced in Sec. II A, we compare its results against the experimentally known density values of 175 small organic molecules . This collection of compounds exhibits densities between 600 and 2000 kg/m 3 . As shown in the first column of Tab. I, the calibrated MD results obtained for this collection are in good agreement with the experimental data, in particular considering that the density is also affected by factors other than the molecular structure (e.g., processing and ambient conditions) that are not accounted for in the simulations. We also note that the experimental data set is structurally more diverse than the screening library, i.e., it includes nonaromatic and aromatic moieties, halogens, and different functional groups such as OH, C=C, C≡C, C=O, N=O, etc. Despite this diversity, the comparison shows an R 2 of 0.95, which underscores the utility of the employed MD approach. (Note that the very small ME/MPE as well as the ideal offset and slope are due to the empirical calibration scheme introduced in Sec. II A. The calculated slope and offset of the linear fit between MD and experimental data is 0.84 and 121 kg/m 3 , respectively.)