CrystalGRW: generative modeling of crystal structures with targeted crystallographic properties via geodesic random walks
CrystalGRW is introduced, a diffusion-based generative model on Riemannian manifolds that proposes candidate crystal configurations in stable phases, validated through density functional theory calculations, thereby accelerating materials discovery and inverse design.
Krit Tangsongcharoen, T. Pakornchote, C. Atthapak et al.
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