Classifying and Predicting the Thermal Expansion Properties of Metal-Organic Frameworks: A Data-Driven Approach.

Metal-organic frameworks (MOFs) are versatile materials for a wide variety of potential applications. Tunable thermal expansion properties promote the application of MOFs in thermally sensitive composite materials; however, they are currently available only in a handful of structures. Herein, we report the first data set for thermal expansion properties of 33,131 diverse MOFs generated from molecular simulations and subsequently develop machine learning (ML) models to (1) classify different thermal expansion behaviors and (2) predict volumetric thermal expansion coefficients (α V ). The random forest model trained on hybrid descriptors combining geometric, chemical, and topological features exhibits the best performance among different ML models. Based on feature importance analysis, linker chemistry and topological arrangement are revealed to have a dominant impact on thermal expansion. Furthermore, we identify common building blocks in MOFs with exceptional thermal expansion properties. This data-driven study is the first of its kind, not only constructing a useful data set to facilitate future studies on this important topic but also providing design guidelines for advancing new MOFs with desired thermal expansion properties.