Prediction of Thermal Properties of Zeolites through Machine Learning

The use of machine learning for the prediction of physical and chemical properties of crystals based on their structure alone is currently an area of intense research in computational materials science. In this work, we studied the possibility of using machine learning-trained algorithms in order to calculate the thermal properties of siliceous zeolite frameworks. We used as training data the thermal properties of 120 zeolites, calculated at the DFT level, in the quasi-harmonic approximation. We compared the statistical accuracy of trained models (based on the gradient boosting regression technique) using different types of descriptors, including ad hoc geometrical features, topology, pore space, and general geometric descriptors. While geometric descriptors were found to perform best, we also identified limitations on the accuracy of the predictions, especially for a small group of materials with very highly negative thermal expansion coefficients. We then studied the generalizability of the technique, demonstrating that the predictions were not sensitive to the refinement of framework structures at a high level of theory. Therefore, the models are suitable for the exploration and screening of large-scale databases of hypothetical frameworks, which we illustrate on the PCOD2 database of zeolites containing around 600,000 hypothetical structures.