Related papers: PCrystalX -- Web Application
Pink-beam Dark-Field X-ray Microscopy (pDFXM) is a powerful emerging technique for time-resolved studies of microstructure and strain evolution in bulk crystalline materials. In this work, we systematically assess the performance of pDFXM…
The NCrystal library provides a range of models for simulation of both elastic and inelastic scattering of thermal neutrons in a range of material structures. This article presents the available models for elastic scattering, and includes…
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…
The availability and easy access of large scale experimental and computational materials data have enabled the emergence of accelerated development of algorithms and models for materials property prediction, structure prediction, and…
Pixel lensing is a technique for searching baryonic components of dark matter, (MACHOs), in any part of galaxies. This method is very efficient, since it avoids to resolve each source star and so it has the advantage to provide an high…
Density Functional Theory (DFT) is the de facto workhorse for large-scale electronic structure calculations in chemistry and materials science. While plane-wave DFT implementations remain the most widely used, real-space DFT provides…
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…
Structure is the most basic and important property of crystalline solids; it determines directly or indirectly most materials characteristics. However, predicting crystal structure of solids remains a formidable and not fully solved…
Curved single crystals are widely employed in spectrometer designs in the hard X-ray regime. Due to their large solid angle coverage and focusing properties, toroidally bent crystals are extremely useful in applications where the output of…
The continuing improvement in quantum efficiency (above 90% for single visible photons), reduction in noise (below 1 electron per pixel), and shrink in pixel pitch (less than 1 micron) motivate billion-pixel X-ray cameras (BiPC-X) based on…
Information on the lattice parameter of single crystals with known crystallographic structure allows for estimations of sample quality and composition. In many cases it is suffcient to determine one lattice parameter or the lattice spacing…
Efficiently predicting properties of porous crystalline materials has great potential to accelerate the high throughput screening process for developing new materials, as simulations carried out using first principles model are often…
We have built and tested a compact, low-cost, but very-high-performance astronomical polarimeter based on a continuously rotating half-wave plate and a high-speed imaging detector. The polarimeter is suitable for small telescopes up to ~1 m…
Grazing incidence X-ray diffraction (GIXD) is widely used for the structural characterization of thin films, particularly for analyzing phase composition and the orientation distribution of crystallites. While various tools exist for…
High-throughput powder X-ray diffraction (XRD) simulations are a key prerequisite for generating large datasets used in the development of machine-learning models for XRD-based materials analysis. However, the widely used pymatgen powder…
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…
Classical simulations of protein flexibility remain computationally expensive, especially for large proteins. A few years ago, we developed a fast method for predicting protein structure fluctuations that uses a single protein model as the…
We present a simple yet effective technique to estimate lighting in a single input image. Current techniques rely heavily on HDR panorama datasets to train neural networks to regress an input with limited field-of-view to a full environment…
Filtergraph is a web application being developed by the Vanderbilt Initiative in Data-intensive Astrophysics (VIDA) to flexibly handle a large variety of astronomy datasets. While current datasets at Vanderbilt are being used to search for…
Volumetric crystal structure indexing and orientation mapping are key data processing steps for virtually any quantitative study of spatial correlations between the local chemistry and the microstructure of a material. For electron and…