NextCrystal: a Symmetry-Driven Generative Framework for Crystal Structure Prediction
Abstract Crystal structure prediction (CSP), which aims to predict the 3D atomic arrangement of a crystal from its composition, is central to materials discovery and mechanistic understanding. Crystal symmetry plays a crucial role in CSP, but given the composition in a unit cell, existing methods either struggle with t...
Junyi Mu, Lixin He, Xudong Zhu et al.
· Chinese Physics Letters · 0 citations