Supplementary data: A machine learning approach for dynamical modelling of Al distributions in zeolites via 23Na/27Al solid-state NMR

Content:

This dataset provides supplementary data to "A machine learning approach for dynamical modelling of Al distributions in zeolites via 23Na/27Al solid-state NMR". It contains trained Neural Network Potentials (NNP), energy and force data used for accuracy evaluation of the NNPs. Energy and forces are stored as ASE trajectory files (traj), readable by the Atomic Simulation Environment (ASE). In addition, this repository contains the generated training database with DFT (SCAN+D3(BJ)) energies and forces as SchNetPack1.0 database (SiAlOHNa.db) file readable by ASE and SchNetPack version 1.0.  Also, the structure files used to calculate NMR properties are involved.

"nnps.zip" - (pytorch) NNP model files (compatible with SchNetPack version 1.0)

"SiAlOHNa.db" - DFT (SCAN+D3(BJ)) training database as SchNetPack1.0 database file readable by ASE and SchNetPack version 1.0

"error_stats.zip" - traj files storing energies/forces at the DFT (SCAN+D3(BJ)) and NNP level for all test simulations to calcuate energy/force errors

"Structures_CHA17.zip" - the structures files of CHA(17).