Kavli Affiliate: Kristin A. Persson | First 5 Authors: Peichen Zhong, Xinzhe Dai, Bowen Deng, Gerbrand Ceder, Kristin A. Persson | Summary: We present Crystal Host-Guided Generation (CHGGen), a diffusion-based framework for crystal structure prediction. Unconditional generation with diffusion models demonstrates limited efficacy in identifying symmetric crystals as the unit cell size increases. CHGGen addresses […]
Continue.. Practical approaches for crystal structure predictions with inpainting generation and universal interatomic potentials