Constrained Diffusion for Accelerated Structure Relaxation of Inorganic Solids with Point Defects
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Abstract (arXiv)
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.
Key facts. Cited by 1 paper in the map (data through 14 Oct 2026). Builds on 23 of its 43 references that are in the map. First posted on arXiv 22 Feb 2026.
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References · 23
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- 2023Aligning Optimization Trajectories with Diffusion Models for Constrained Design Generationcited by 52
- 2025Physics-Constrained Flow Matching: Sampling Generative Models with Hard Constraintscited by 52
- 2024Gradient-Free Generation for Hard-Constrained Systemscited by 38
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- 2025Training-Free Constrained Generation With Stable Diffusion Modelscited by 20
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