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

<p><strong>Content (Creative Commons Attribution Non Commercial Share Alike 4.0 International):</strong></p> <p>This dataset contains supplementary data related to the Germanosilicate Project titled&nbsp;<br>"Germanium Distributions in Zeolites Derived from Neural Network Potentials". <br>In various subfolders, it hosts database, simulations and post-processing calculations.<br><br>Below is a brief overview of each subfolder:</p> <ol> <li><em>Post_Processing_Calculation:</em>&nbsp;<br>- Contains scripts and data for post-processing calculations such as coordination numbers,&nbsp;<br>- Pair distribution function, and various germanium distribution metrics.<br><br></li> <li><em>NNP_Simulation_DATA:</em> <br>- Stores simulation data for different zeolite structures along with setup files for neural network potentials (NNP) simulations.<br><br></li> <li><em>NNP_files_database</em>: <br>- NNP_files: NNP model files (compatible with <a href="https://github.com/atomistic-machine-learning/schnetpack/tree/schnetpack1.0">SchNetPack version 1.0</a>)<br>- GeSiO_training.db: DFT (PBE+D3(BJ)) training database as SchNetPack1.0 database file readable by &nbsp;<a href="https://wiki.fysik.dtu.dk/ase/index.html">Atomic Simulation Environment (ASE)</a> and SchNetPack version 1.0<br><br><em> </em></li> <li><em>DFT_vs_NNP_Data:</em> <br>- 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)<br><br></li> <li><em>Zeolite_Structurers_ALL</em>: <br>- Holds data for various zeolite structures, including optimized structures for both single-cell and supercell configurations.<br><br></li> <li>GSOs_DATA:<br>- The unoptimised Global Structure Optimas (GSOs) are provided<br>- Optimised GSOs are stored inside folders for both various DFT and NNP methods</li> </ol> <p>&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; <br>Please refer to individual readme files in each subfolder for more detailed information.</p>