The loss function is dependent on the force field parameters x and includes properties from different domains (i.e. the bulk-phase density and the RCE). The simulation results f MM i (x) and f MD j (x) originate from MM minimization and MD calculation, respectively, and are dependent on the force field parameters x. They are subtracted from the particular property target values f QM i and f exp j , which are, for example, obtained by experiments.