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| Hauptverfasser: | , , , , , , , , , , |
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| Format: | Preprint |
| Veröffentlicht: |
2024
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| Online-Zugang: | https://arxiv.org/abs/2411.06062 |
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| _version_ | 1866916476089270272 |
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| author | Wu, Di Wang, Pengkun Zhou, Shiming Zhang, Bochun Yu, Liheng Chen, Xi Wang, Xu Zhou, Zhengyang Wang, Yang Wang, Sujing Du, Jiangfeng |
| author_facet | Wu, Di Wang, Pengkun Zhou, Shiming Zhang, Bochun Yu, Liheng Chen, Xi Wang, Xu Zhou, Zhengyang Wang, Yang Wang, Sujing Du, Jiangfeng |
| contents | Determining the atomic-level structure of crystalline solids is critically important across a wide array of scientific disciplines. The challenges associated with obtaining samples suitable for single-crystal diffraction, coupled with the limitations inherent in classical structure determination methods that primarily utilize powder diffraction for most polycrystalline materials, underscore an urgent need to develop alternative approaches for elucidating the structures of commonly encountered crystalline compounds. In this work, we present an artificial intelligence-directed leapfrog model capable of accurately determining the structures of both organic and inorganic-organic hybrid crystalline solids through direct analysis of powder X-ray diffraction data. This model not only offers a comprehensive solution that effectively circumvents issues related to insoluble challenges in conventional structure solution methodologies but also demonstrates applicability to crystal structures across all conceivable space groups. Furthermore, it exhibits notable compatibility with routine powder diffraction data typically generated by standard instruments, featuring rapid data collection and normal resolution levels. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2411_06062 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | A Powder Diffraction-AI Solution for Crystalline Structure Wu, Di Wang, Pengkun Zhou, Shiming Zhang, Bochun Yu, Liheng Chen, Xi Wang, Xu Zhou, Zhengyang Wang, Yang Wang, Sujing Du, Jiangfeng Materials Science Determining the atomic-level structure of crystalline solids is critically important across a wide array of scientific disciplines. The challenges associated with obtaining samples suitable for single-crystal diffraction, coupled with the limitations inherent in classical structure determination methods that primarily utilize powder diffraction for most polycrystalline materials, underscore an urgent need to develop alternative approaches for elucidating the structures of commonly encountered crystalline compounds. In this work, we present an artificial intelligence-directed leapfrog model capable of accurately determining the structures of both organic and inorganic-organic hybrid crystalline solids through direct analysis of powder X-ray diffraction data. This model not only offers a comprehensive solution that effectively circumvents issues related to insoluble challenges in conventional structure solution methodologies but also demonstrates applicability to crystal structures across all conceivable space groups. Furthermore, it exhibits notable compatibility with routine powder diffraction data typically generated by standard instruments, featuring rapid data collection and normal resolution levels. |
| title | A Powder Diffraction-AI Solution for Crystalline Structure |
| topic | Materials Science |
| url | https://arxiv.org/abs/2411.06062 |