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.

Please refer to individual readme files in each subfolder for more detailed information.