Generative modelling of inorganic materials with explicit electronic structure

Recent advances in generative models have introduced a new paradigm for the inverse design of inorganic materials, enabling the discovery of new crystalline structures with desired properties. However, existing generative models focus solely on structural aspects of materials during generation, while overlooking the underlying electronic behavior that fundamentally governs materials' stability and functionality. In this work, we present ChargeDIFF, a generative model for inorganic materials that explicitly incorporates electronic structure into the generation process. Specifically, ChargeDIFF leverages charge density, a direct spatial representation of a material's electronic structure, as an additional modality for generation. ChargeDIFF demonstrates exceptional performance in both unconditional and conditional generation tasks compared to baseline models, with ablation studies revealin…