Kavli Affiliate: Kristin A. Persson | First 5 Authors: , , , , | Summary: Unconditional crystal structure generation with diffusion models faces challenges in identifying symmetric crystals as the unit cell size increases. We present the Crystal Host-Guided Generation (CHGGen) framework to address this challenge through conditional generation using an inpainting method, which optimizes […]
Continue.. Crystal structure prediction with host-guided inpainting generation and foundation potentials