The inverse design process of ZeoDiff was first tested for generating zeolites with user-desired void fraction. In the evaluation, 5,000 new samples were generated for each of the target void fraction values of 0.05, 0.10, 0.15, 0.20, and 0.25 (see Figure ). Notably, the conditionally generated samples exhibited distinct distributions with their peaks located close to the targeted values. It is noteworthy that samples with a target void fraction value of 0.25 were successfully generated even though the training set lacked sufficient data with high void fraction. In the case of samples generated unconditionally (red in Figure ), their average void fraction was 0.069, and only 0.51 % of them exhibited a void fraction greater than 0.25. However, for the samples generated conditionally at 0.25 (yellow in Figure ), they exhibited an average void fraction of 0.247 with 35.8 % of the samples showing a void fraction greater than 0.25. Similar results were obtained for inverse design with methane heat of adsorption, where the generated samples with target values of 15, 20, and 25 kJ/mol showed distributions with the peaks aligned with the respective targeted value (Figure ). Furthermore, some of the representative samples were examined for void fraction values of 0.05 (Figure ) and 0.25 (Figure ) as a sanity check for the inverse design procedure. From these figures, it can be visually verified that the structures generated with a target value of 0.25 possess larger pore structures compared to those generated with a target value of 0.05. On the other hand, in the case of Henry coefficient, the performance of inverse design was not as prominent as that of void fraction and heat of adsorption. The generated samples with different target values (10, 40, 70, and 100) did not exhibit distinct distributions as observed in the void fraction or the heat of adsorption. As can be seen from the equation of the Henry coefficient (see equation 7), the Henry coefficient does not directly utilize the energy values from the energy grid, but instead employs its exponential Boltzmann factor. Since the Boltzmann factor is not readily provided within zeolite grids, achieving inverse design for the Henry coefficient can be more challenging. Although the Boltzmann factor is also used in calculating the heat of adsorption (equation 8), its ratio weighted on absolute energy is employed thus somewhat "cancelling" the effect of the Boltzmann factors.