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cond-mat.mtrl-sci2026
X2SBench: an open benchmark for evaluating crystal structure determination from powder diffraction
Zhiyuan Gao, Juncheng Xiao, Shuchen Pu +7
Progress towards practical powder X-ray diffraction (PXRD) structure determination requires evaluation beyond small crystals and idealized patterns. X2SBench combines 152,587 simul…
cond-mat.mtrl-sci2026
Generative crystallographic phasing through invariant relationships
Qi Li, Rui Jiao, Liming Wu +16
Crystal structure determination requires the phases of scattered waves -- yet diffraction measures only their intensities. Direct methods exploit phase invariants but become less r…