End-to-End Crystal Structure Prediction from Powder X-Ray Diffraction

arXiv:2401.03862v2 Announce Type: replace-cross
Abstract: Crystal structure prediction (CSP) has made significant progress, but most methods focus on unconditional generations of inorganic crystal with limited atoms in the unit cell. This study introduces XtalNet, the first equivariant deep generative model for end-to-end CSP from Powder X-ray Diffraction (PXRD). Unlike previous methods that rely solely on composition, XtalNet leverages PXRD as an additional condition, eliminating ambiguity and enabling the generation of complex organic structures with up to 400 atoms in the …

abstract arxiv cs.lg csp focus generative physics.chem-ph prediction progress ray study type x-ray