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<pre>The process of developing new compounds and materials is increasingly driven by computational modeling and simulation, which allow us to characterize candidates before pursuing them in the laboratory. One of the non-trivial properties of interest for organic materials is their packing in the bulk, which is highly dependent on their molecular structure. By controlling the latter, we can realize materials with a desired density (as well as other target properties). Molecular dynamicsdoi:10.26434/chemrxiv.8217758.v2 fatcat:c3vfdu26b5dytmatvncvel4qpu