The tuning process involved systematically adjusting the parameters and assessing their effects on the model's accuracy and computational efficiency. In order to avoid overfitting and limit data leakage, this optimization of the hyperparameters was conducted on a subset of the training set, focusing on zeolite frameworks SOD, BEC, and JST. The selected zeolites represent a diverse range of structures in terms of size and density; they range from small (SOD, 36 atoms) to medium (BEC, 96 atoms) and large (JST, 144 atoms) unit cell zeolites, and in density, span from 1.8 g/cm 3 (SOD) to 1.55 g/cm 3 (BEC) and to 1.4 g/cm 3 (JST). This also allowed us to restrain the computational load during systematic tests, and efficiently explore a wider range of values for the hyperparameters.