Related papers: XDXD: End-to-end crystal structure determination w…
End-to-end text spotting has attached great attention recently due to its benefits on global optimization and high maintainability for real applications. However, the input scale has always been a tough trade-off since recognizing a small…
The increased time- and length-scale of classical molecular dynamics simulations have led to raw data flows surpassing storage capacities, necessitating on-the-fly integration of structural analysis algorithms. As a result, algorithms must…
Despite the extensive usage of oxide glasses for a few millennia, the composition-property relationships in these materials still remain poorly understood. While empirical and physics-based models have been used to predict properties, these…
Coherent X-ray scattering techniques are critical for investigating the fundamental structural properties of materials at the nanoscale. While advancements have made these experiments more accessible, real-time analysis remains a…
A new method for identifying crystalline phases in X-ray diffraction data has been proposed, which is especially useful for the study of multiphase materials (more than eight - ten phases) with a relatively low content (less than 1 - 3…
Transmission electron diffraction is a powerful and versatile structural probe for the characterization of a broad range of materials, from nanocrystalline thin films to single crystals. With recent developments in fast electron detectors…
Scanning X-ray nanodiffraction microscopy is a powerful technique for spatially resolving nanoscale structural morphologies by diffraction contrast. One of the critical challenges in experimental nanodiffraction data analysis is posed by…
Quantitative phase analysis is one of the major applications of X-ray powder diffraction. The essential principle of quantitative phase analysis is that the diffraction intensity of a component phase in a mixture is proportional to its…
In the field of chemical structure recognition, the task of converting molecular images into machine-readable data formats such as SMILES string stands as a significant challenge, primarily due to the varied drawing styles and conventions…
Resonant X-ray scattering (RXS) is a spectroscopy where both the power of site selective diffraction and the power of local absorption spectroscopy regarding atomic species are combined. By virtue of the dependence on the core level state…
An algorithm is developed for structure identification of amorphous carbonaceous nanomaterials with a joint x-ray and neutron diffraction data analysis, using the data on the chemical composition of the sample from other diagnostics. The…
Prediction of stable crystal structures at given pressure-temperature conditions, based only on the knowledge of the chemical composition, is a central problem of condensed matter physics. This extremely challenging problem is often termed…
Speckle patterns produced by coherent X-ray have a close relationship with the internal structure of materials but quantitative inversion of the relationship to determine structure from speckle patterns is challenging. Here, we investigate…
Three-dimensional electron diffraction (3D ED) has emerged as a powerful method for solving the structures of sub-micron-sized particles down to nanoparticles. However, it faces technical challenges when applied to beam-sensitive samples or…
We demonstrate a novel approach to the reconstruction of scanning probe x-ray diffraction tomography data with anisotropic poly crystalline samples. The method involves reconstructing a voxel map containing an orientation distribution…
The X-ray free electron lasers (XFEL) can enable diffractive structural determination of protein crystals or single molecules that are too radiation-sensitive for conventional X-ray analysis. However the electronic form factor could have…
We demonstrate high-resolution non-iterative holographic coherent diffraction imaging with hard X-rays using a novel phase-shifting reference, fabricated by atomic layer deposition to produce nanosharp 3D structure. The method surpasses the…
We have developed an efficient and reliable methodology for crystal structure prediction, merging ab initio total-energy calculations and a specifically devised evolutionary algorithm. This method allows one to predict the most stable…
Far-field characterization of small objects is severely constrained by the diffraction limit. Existing tools achieving sub-diffraction resolution often utilize point-by-point image reconstruction via scanning or labelling. Here, we present…
From AlexNet to Inception, autoencoders to diffusion models, the development of novel and powerful deep learning models and learning algorithms has proceeded at breakneck speeds. In part, we believe that rapid iteration of model…