Predicting Structural Properties of Pure Silica Zeolites Using Deep Neural Network Potentials.

Abstract

Machine learning potentials (MLPs) capable of accurately describing complex ab initio potential energy surfaces (PESs) have revolutionized the field of multiscale atomistic modeling. In this work, using an extensive density functional theory (DFT) data set (denoted as Si-ZEO22) consisting of 219 unique zeolite topologies (350,000 unique DFT calculations) found in the International Zeolite Association (IZA) database, we have trained a DeePMD-kit MLP to model the dynamics of silica frameworks. The performance of our model is evaluated by calculating various properties that probe the accuracy of the energy and force predictions. This MLP demonstrates impressive agreement with DFT for predicting zeolite structural properties, energy-volume trends, and phonon density of states. Furthermore, our model achieves reasonable predictions for stress-strain relationships without including DFT stress data during training. These results highlight the ability of MLPs to capture the flexibility of zeolite frameworks and motivate further MLP development for nanoporous materials with near-ab initio accuracy.