It is often easy to observe the ability of polymorphic materials to undergo a phase transition through changes in colour, conductivity, photovoltaic efficiency, or other functional properties. In contrast, it is challenging to control under which external stimuli, such as stress, temperature, or adsorption, these materials switch. Yet, enabling such polymorphic materials design would be a game changer for pressing societal challenges, from access to drinking water to producing green energy. However, this requires a firm understanding of how changing a material’s structure impacts its polymorphism and macroscopic function.

In this doctoral work, we aim to develop a general in silico protocol that captures how changing a material's short-range structure (internal effects) and altering the thermodynamic conditions (temperature, pressure - external effects) induce strain fields in the material, and how these strain fields interact with one another. We will consider both metal-organic frameworks and metal halide perovskites to highlight design rules that are not specific to these material classes.