Related papers: Generative Refinement:A New Paradigm for Determini…
Crystalline phase structure is essential for understanding the performance and properties of a material. Therefore, this study identified and quantified the crystalline phase structure of a sample based on the diffraction pattern observed…
Atomic structure analysis of crystalline materials is a paramount endeavor in both chemical and material sciences. This sophisticated technique necessitates not only a solid foundation in crystallography but also a profound comprehension of…
Electron backscatter diffraction (EBSD) is a well-established method of characterisation for crystalline materials. This technique can rapidly acquire and index diffraction patterns to provide phase and orientation information about the…
Serial crystallography experiments routinely produce thousands of diffraction patterns from crystals in random orientations. To turn this stream of images into a usable dataset, each pattern must be indexed before integration and merging…
The information content of crystalline materials becomes astronomical when collective electronic behavior and their fluctuations are taken into account. In the past decade, improvements in source brightness and detector technology at modern…
Generative models hold the promise of significantly expediting the materials design process when compared to traditional human-guided or rule-based methodologies. However, effectively generating high-quality periodic structures of materials…
Discovering functional crystalline materials through computational methods remains a formidable challenge in materials science. Here, we introduce VQCrystal, an innovative deep learning framework that leverages discrete latent…
Multiphase powder X-ray diffraction (PXRD) analysis remains a fundamental bottleneck in structure identification, as real-world synthesis often produces complex mixtures whose constituent phases (components) cannot be reliably disentangled.…
Novel materials drive advancements in fields ranging from energy storage to electronics, with crystal structure characterization forming a crucial yet challenging step in materials discovery. In this work, we introduce \emph{deCIFer}, an…
Aluminum single crystals are tested using X-Ray Bragg diffraction, which may have applications in microscopy and electronics fabrication industry. Yet, their efficiency for x- ray beam diffraction depends on the accurate crystal…
Although recent research applying text-to-image (T2I) diffusion models to real-world super-resolution (SR) has achieved remarkable progress, the misalignment of their targets leads to a suboptimal trade-off between inference speed and…
Efficiently and accurately determining the symmetry is a crucial step in the structural analysis of crystalline materials. Existing methods usually mindlessly apply deep learning models while ignoring the underlying chemical rules. More…
Speden is a computer program that reconstructs the electron density of single particles from their x-ray diffraction patterns, using a single-particle adaptation of the Holographic Method in crystallography. (Szoke, A., Szoke, H., and…
The advent of advanced crystallographic techniques has shifted structural biology from static, single-conformer models toward probing protein dynamics. Extracting cooperative motions from temporally and spatially averaged electron density…
Generative models have recently shown great promise for accelerating the design and discovery of new functional materials. Conditional generation enhances this capacity by allowing inverse design, where specific desired properties can be…
High-fidelity electron microscopy simulations required for quantitative crystal structure refinements face a fundamental challenge: while physical interactions are well-described theoretically, real-world experimental effects are…
Powder X-ray diffraction analysis is a critical component of materials characterization methodologies. Discerning characteristic Bragg intensity peaks and assigning them to known crystalline phases is the first qualitative step of…
The design of crystal materials plays a critical role in areas such as new energy development, biomedical engineering, and semiconductors. Recent advances in data-driven methods have enabled the generation of diverse crystal structures.…
Recent advances in quantum crystallography have shown that, beyond conventional charge density refinement, a one-electron reduced density matrix (1-RDM) satisfying N-representability conditions can be reconstructed using jointly…
Recent years have witnessed the prosperity of reference-based image super-resolution (Ref-SR). By importing the high-resolution (HR) reference images into the single image super-resolution (SISR) approach, the ill-posed nature of this…