Experimental Powder X-ray Diffraction Crystal Structure Determination with RealPXRD-Solver
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arXiv
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| Autori principali: | , , , , , , , , , , , , , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2026
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| _version_ | 1866908884976795648 |
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| author | Li, Qi Guo, Mingyu Jiao, Rui Gao, Jing Xu, Fanjie Xue, Haonan Zhang, Weixiong Huang, Wenbing Yan, Junchi Zhang, Linfeng Wang, Cheng Yan, Zhuang Ke, Guolin E, Weinan Tang, Zhiyong Jin, Shifeng Yao, Lin |
| author_facet | Li, Qi Guo, Mingyu Jiao, Rui Gao, Jing Xu, Fanjie Xue, Haonan Zhang, Weixiong Huang, Wenbing Yan, Junchi Zhang, Linfeng Wang, Cheng Yan, Zhuang Ke, Guolin E, Weinan Tang, Zhiyong Jin, Shifeng Yao, Lin |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2603_00965 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Experimental Powder X-ray Diffraction Crystal Structure Determination with RealPXRD-Solver Li, Qi Guo, Mingyu Jiao, Rui Gao, Jing Xu, Fanjie Xue, Haonan Zhang, Weixiong Huang, Wenbing Yan, Junchi Zhang, Linfeng Wang, Cheng Yan, Zhuang Ke, Guolin E, Weinan Tang, Zhiyong Jin, Shifeng Yao, Lin Materials Science 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. |
| title | Experimental Powder X-ray Diffraction Crystal Structure Determination with RealPXRD-Solver |
| topic | Materials Science |
| url | https://arxiv.org/abs/2603.00965 |