The global structure search was carried out using the basin hopping Monte Carlo (BHMC) simulations, a stochastic optimization technique proposed by Wales and Doye . The approach involves iterative exploration of the configuration space by randomly perturbing atomic positions and performing local optimization, which combined with the Metropolis-Hasting acceptance criterion ensures convergence towards the stationary distribution of a choice, in this case, the canonical distribution. Firstly, the Fig. Comparison between the relative energies [kJ/mol] of UTL models with various Ge contents (1, 2, 3, 4, 5, 8 per unit cell -each represented by a distinct colour) calculated using the reference DFT and the NNP model. For each germanium content, the energies are calculated relative to the most stable distribution at a given content, which serves as a reference (zero). The correlation between the DFT and NNP results is quantified using the Pearson correlation coefficient (R) . The MAE and RMSE of the NNP energies with respect to the DFT reference for this dataset are 2.2 and 3.1 kJ/mol, respectively. siliceous frameworks (UTL, UOV, CTH -polymorph A, IWW, BEC) taken from the IZA database were optimized at the NNP level allowing the unit cell vectors and volume to change (see SI Tables and). The BHMC simulations were carried out using the atomic simulation environment (ASE) , with a random swap of Ge and Si atoms used as a move class followed by a local geometry optimization. The convergence criterion for the local geometry optimization was set to a maximum force of 10 -2 eV/Å on atoms. The temperature of the simulation was set to 300K. To ensure a diverse set of starting configurations, ten independent simulations of 10,000 basin-hopping steps were run for each zeolite framework and each Si/Ge ratio, amounting to a total of 10 5 sampled configurations for each combination of a zeolite and Si/Ge ratio. Running ten independent simulations also allows us to quantify the statistical uncertainty (see SI Figures ) in the observables discussed below.