Abstract: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 134 zeolites, calculated at the DFT level, in the quasi-harmonic approximation. We compared the s… Show more
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