Constrained Diffusion for Accelerated Structure Relaxation of Inorganic Solids with Point Defects
This work addresses a domain-specific problem for materials science researchers by providing an incremental improvement in accelerating structure relaxation simulations.
The paper tackled the high computational cost of simulating point defects in inorganic solids by proposing a generative framework using a constraint-aware diffusion model, achieving state-of-the-art performance in generating physically grounded structures across six defect configuration settings for Bi2Te3.
Point defects affect material properties by altering electronic states and modifying local bonding environments. However, high-throughput first-principles simulations of point defects are costly due to large simulation cells and complex energy landscapes. To this end, we propose a generative framework for simulating point defects, overcoming the limits of costly first-principles simulators. By leveraging a primal-dual algorithm, we introduce a constraint-aware diffusion model which outperforms existing constrained diffusion approaches in this domain. Across six defect configuration settings for Bi2Te3, the proposed approach provides state-of-the-art performance generating physically grounded structures.