Related papers: Solution of the crystallographic phase problem by …
We applied the analysis of x-ray intensity angular correlation function to dilute ensembles of identical spinel crystals. Firstly, we show that the angular correlation from measured diffraction patterns with many crystals per shot converges…
Recent advances in deep learning have enabled the generation of realistic data by training generative models on large datasets of text, images, and audio. While these models have demonstrated exceptional performance in generating novel and…
Recent developments of imaging techniques enable researchers to visualize materials at the atomic resolution to better understand the microscopic structures of materials. This paper aims at automatic and quantitative characterization of…
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…
Crystal structure generation is a foundational challenge in materials discovery, particularly in designing functional inorganic crystalline materials with desired properties. Most existing diffusion-based generative models for crystals rely…
Quasicrystals are aperiodically ordered solids that exhibit long-range order without translational periodicity, bridging the gap between crystalline and amorphous materials. Due to their lack of translational periodicity, information on…
Computational methods that automatically extract knowledge from data are critical for enabling data-driven materials science. A reliable identification of lattice symmetry is a crucial first step for materials characterization and…
A numerical method is developed for solving a system of partial differential equations modeling the flow of a nematic liquid crystal fluid with stretching effect, which takes into account the geometrical shape of its molecules. This system…
Ultrafast scattering using X-rays or electrons is an emerging method to obtain structure dynamics at the atomic length and time scales. However, directly resolving in real-space atomic motions is inherently limited by the finite detector…
Recovering a signal from its Fourier intensity underlies many important applications, including lensless imaging and imaging through scattering media. Conventional algorithms for retrieving the phase suffer when noise is present but display…
X-ray single particle imaging involves the measurement of a large number of noisy diffraction patterns of isolated objects in random orientations. The missing information about these patterns is then computationally recovered in order to…
When a sample's X-ray diffraction pattern (XRD) is measured, the corresponding crystal structure is usually determined by searching for similar XRD patterns in the database. However, if a similar XRD pattern is not found, it is tremendously…
Crystalline structure prediction is an essential prerequisite for designing materials with targeted properties. Yet, it is still an open challenge in materials design and drug discovery. Despite recent advances in computational materials…
Crystallisation is an important phenomenon which facilitates the purification as well as structural and bulk phase material characterisation using crystallographic methods. However, different conditions can lead to a vast set of different…
We demonstrate that powder diffraction data can be collected from sub-micron crystals of a mbrane protein with nearly two orders of magnitude more atoms than the molecules commonly used for powder diffraction. The crystals of photosystem-1…
A new algorithm for reconstructing a two dimensional object from a set of one dimensional projected views is presented that is both computationally exact and experimentally practical. The algorithm has a computational complexity of O(n log2…
To obtain spatial information about an arbitrary object in x-ray structure analysis, the standard method is to measure the intensity in the far field, i.e., the first-order photon correlation function of the coherently scattered x-ray…
We present here a real-time analysis of diffraction images acquired at high frame-rate (925 Hz) and its application to macromolecular serial crystallography. The software uses a new signal separation algorithm, able to distinguish the…
Phase retrieval aims to recover a signal from intensity-only measurements, a fundamental problem in many fields such as imaging, holography, optical computing, crystallography, and microscopy. Although there are several well-known phase…
We consider the multidimensional space-fractional diffusion equations with spatially varying diffusivity and fractional order. Significant computational challenges are encountered when solving these equations due both to the kernel…