Supplementary data (CC BY-NC-SA 4.0): Germanium Distributions in Zeolites Derived from Neural Network Potentials

Content (Creative Commons Attribution Non Commercial Share Alike 4.0 International): This dataset contains supplementary data related to the Germanosilicate Project titled "Germanium Distributions in Zeolites Derived from Neural Network Potentials". In various subfolders, it hosts database, simulations and post-processing calculations.Below is a brief overview of each subfolder: Post_Processing_Calculation: - Contains scripts and data for post-processing calculations such as coordination numbers, - Pair distribution function, and various germanium distribution metrics. NNP_Simulation_DATA: - Stores simulation data for different zeolite structures along with setup files for neural network potentials (NNP) simulations. NNP_files_database: - NNP_files: NNP model files (compatible with SchNetPack version 1.0)- GeSiO_training.db: DFT (PBE+D3(BJ)) training database as SchNetPack1.0 database file readable by Atomic Simulation Environment (ASE) and SchNetPack version 1.0 DFT_vs_NNP_Data: - ASE traj files storing structures subsampled from MCBH runs along with energies/forces at the PBE+D3(BJ) ("*_dft.traj") and NNP level (*_nnp.traj) Zeolite_Structurers_ALL: - Holds data for various zeolite structures, including optimized structures for both single-cell and supercell configurations. GSOs_DATA:- The unoptimised Global Structure Optimas (GSOs) are provided- Optimised GSOs are stored inside folders for both various DFT and NNP methods Please refer to individual readme files in each subfolder for more detailed information.