Metal-organic frameworks (MOFs) and related porous materials are promising candidates for a wide range of energy-related applications, including gas separation, gas storage, and catalysis. In recent years, considerable effort has been focused on the understanding and tuning of the adsorption and catalytic properties of these materials due to the significance of these applications in mitigating the negative impact of human related activities on the environment. For many applications, the thermal properties of the materials also play a role in their performance. For example, the energy penalty of a carbon capture process using a temperature swing adsorption process (TSA), where the adsorbent material is regenerated by heating the adsorption bed, is directly influenced by the heat capacity of the adsorbent material. Often, it is assumed that the heat capacity is a constant for all materials in these energy penalty calculations. However, there is little foundation for this assumption, and it is rather a pragmatic simplification. Only few experimental studies on the heat capacity of these materials exist,, and their reported values have been used throughout the literature ever since for the energy penalty calculations. Currently, we lack an understanding of how the heat capacity is related to the underlying crystal structure. Also, we do not have a methodology to accurately and efficiently evaluate the heat capacity at scale for the enormous number of available porous materials. Developing methods to accurately predict the heat capacity is essential to improve the accuracy of large-scale performance evaluation of porous materials in different chemical processes and to discover the best performing materials.