Harnessing confinement effect and interpretable machine learning to predict alkane diffusion in zeolite catalysts
Abstract
ZeoDiff is an easy-to-use desktop application for predicting diffusion properties of zeolites. The software automatically extracts structural features from CIF crystal files and uses trained artificial neural networks (ANNs) to estimate molecular diffusion coefficients.
Publication details
- Journal / source
- Zenodo (CERN European Organization for Nuclear Research)
- Publication date
- 4 March 2026