Constrained Diffusion for Accelerated Structure Relaxation of Inorganic Solids with Point Defects

• URL: http://arxiv.org/abs/2602.19153v1
• Date: Sun, 22 Feb 2026 12:34:55 GMT
• Title: Constrained Diffusion for Accelerated Structure Relaxation of Inorganic Solids with Point Defects
• Authors: Jingyi Cui, Jacob K. Christopher, Ankita Biswas, Prasanna V. Balachandran, Ferdinando Fioretto,
• Abstract summary: First-principles simulations of point defects are costly due to large simulation cells and complex energy landscapes.<n>We propose a generative framework for simulating point defects, overcoming the limits of costly first-principles simulators.
• Score: 39.78130052914988
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: 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.

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