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相关概念视频

X-ray Diffraction of Biological Samples01:10

X-ray Diffraction of Biological Samples

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X-ray diffraction or XRD is an analytical tool that utilizes X-rays to study ordered structures such as crystalline organic and inorganic samples, polycrystalline materials, proteins, carbohydrates, and drugs.
According to Bragg's law, when X-rays strike the sample positioned on a stage, the rays are  scattered by the electron clouds around the sample atoms. The  X-ray diffraction or scattering is caused by constructive interference of the X-ray waves that reflect off the internal...
3.8K
X-ray Crystallography02:18

X-ray Crystallography

23.8K
The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...
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相关实验视频

Updated: Jun 4, 2025

X-ray Powder Diffraction in Conservation Science: Towards Routine Crystal Structure Determination of Corrosion Products on Heritage Art Objects
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从粉末X射线衍射预测到端到端的晶体结构.

Qingsi Lai1,2, Fanjie Xu1,3, Lin Yao1

  • 1DP Technology, Beijing, 100080, China.

Advanced science (Weinheim, Baden-Wurttemberg, Germany)
|January 5, 2025
PubMed
概括

新型深度学习模型XtalNet直接从粉末X射线衍射 (PXRD) 数据中预测晶体结构. 这一突破使复杂的过程自动化,加速了材料的发现.

关键词:
晶体结构预测和预测深度学习是一种深度学习.同等变量深度生成模型金属有机框架 (MOFs) 是一种金属有机框架.粉末X射线衍射射线的粉末.

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High Pressure Single Crystal Diffraction at PX^2
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Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene
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Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene

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相关实验视频

Last Updated: Jun 4, 2025

X-ray Powder Diffraction in Conservation Science: Towards Routine Crystal Structure Determination of Corrosion Products on Heritage Art Objects
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X-ray Powder Diffraction in Conservation Science: Towards Routine Crystal Structure Determination of Corrosion Products on Heritage Art Objects

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High Pressure Single Crystal Diffraction at PX^2
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Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene

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科学领域:

  • 材料科学 材料科学 材料科学
  • 晶体学 晶体学是指结晶学.
  • 人工智能的人工智能

背景情况:

  • 粉末X射线衍射 (PXRD) 对于材料的表征至关重要,但往往需要广泛的手工分析.
  • 用于PXRD分析的自动化方法通常是粗粒度的,因此没有解决细粒度晶体结构预测的问题.

研究的目的:

  • 介绍XtalNet,这是第一个等价深度生成模型,用于从PXRD数据直接预测端到端的晶体结构.
  • 通过将PXRD作为条件输入来克服仅组成方法的局限性.

主要方法:

  • 开发了XtalNet,一个AI模型,包括对比PXRD-晶体预训 (CPCP) 和条件晶体结构生成 (CCSG) 模块.
  • 利用PXRD模式作为指导晶体结构生成的条件,使复杂有机结构的预测成为可能.

主要成果:

  • 在MOF数据集 (hMOF-100和hMOF-400) 上,XtalNet在条件晶体结构预测方面取得了高准确度.
  • 在 hMOF-100 中,表现出 90.2% 的前 10 名匹配率,在 hMOF-400 中,表现出 79% 的匹配率.
  • 在单元细胞中成功生成了多达400个原子的复杂有机结构.

结论:

  • 通过实验性PXRD测量,XtalNet可以直接,自动地预测晶体结构.
  • 消除了手动干预和依赖外部数据库的需要.
  • 通过自动化晶体结构确定加速新材料的发现.