Adapting TD-Paint to crystal diffusion models reconstructs hydrogen positions with a LES success rate above 97%, beating unconditioned diffusion and DFT-based inpainting.
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Score-based diffusion models for accurate crystal-structure inpainting and reconstruction of hydrogen positions
Adapting TD-Paint to crystal diffusion models reconstructs hydrogen positions with a LES success rate above 97%, beating unconditioned diffusion and DFT-based inpainting.