CHGGen combines a predefined symmetrized host with diffusion inpainting and CHGNet relaxation, increasing the rate of symmetric crystal generation relative to unconditional diffusion on Zn-P-S and Li-Si chemistries.
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Crystal structure prediction with host-guided inpainting generation and foundation potentials
CHGGen combines a predefined symmetrized host with diffusion inpainting and CHGNet relaxation, increasing the rate of symmetric crystal generation relative to unconditional diffusion on Zn-P-S and Li-Si chemistries.