Zeolite structures are represented by three-dimensional grids composed of energy, silicon and oxygen channels akin to RGB channels of an image (Figure ). The energy grid was prepared using methane as a probe gas and calculating the interaction energy between methane and the zeolite framework. On the other hand, the silicon and oxygen grids were prepared by applying Gaussian functions centered at the positions of zeolite atoms. To ensure consistency in the input dimensionality across different zeolite structures, the size of each grid was fixed as 32 x 32 x 32 by using fractional coordinates. Altogether, the three grids (energy/silicon/oxygen) were combined and used as the input representation for ZeoDiff, which is trained to generate new realistic zeolites through the sampling (denoising) process (Figure ). In addition, since the information about the shape of the unit cell is not included in the generated grids, an additional network that uses the correlation between the lattice constants and grid representation was implemented to predict the lattice parameters. To train the models, structures from International Zeolite Association (IZA) and Predicted Crystallography Open Database (PCOD) were used. More detailed information on data preparation and training process can be found in Methods section and Supplementary section 1.