and have an RMSE around 0.5 kJ mol -1 -still quite acceptable. The new scale parameter introduced in this section can therefore be tweaked to serve the users' purpose, whether it is to focus on the accuracy or to optimize the computation speed. If one wants to use it on a completely different database in very different conditions, then one can either choose a default value that works fine (e.g. 𝜆 = 1.4) or one can optimize the parameter on a small diverse sample of the unseen data.