Determining crystal structures from experimental powder X-ray diffraction data remains challenging because peak overlap, preferred orientation, and impurity phases obscure atomic arrangements. We present RealPXRD-Solver, a generative model trained on 6,250,238 theoretical structures with experiment-mimicking augmentations and a universal encoder of d-spacing--intensity fingerprints, enabling both lattice-conditioned and lattice-free inference. RealPXRD-Solver reaches a 98.3% Top-20 match rate on a 10,000-structure theoretical benchmark and achieves Top-1/Top-20 accuracies of 77.9%/91.9% on CNRS and 78.8%/92.9% on RRUFF experimental datasets, and it solved 39 previously unreported Powder Diffraction File entries.
@article{arxiv.2603.00965,
title = {Experimental Powder X-ray Diffraction Crystal Structure Determination with RealPXRD-Solver},
author = {Qi Li and Mingyu Guo and Rui Jiao and Jing Gao and Fanjie Xu and Haonan Xue and Weixiong Zhang and Wenbing Huang and Junchi Yan and Linfeng Zhang and Cheng Wang and Zhuang Yan and Guolin Ke and Weinan E and Zhiyong Tang and Shifeng Jin and Lin Yao},
journal= {arXiv preprint arXiv:2603.00965},
year = {2026}
}