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The ability to rapidly develop materials with desired properties has a transformative impact on a broad range of emerging technologies. In this work, we introduce a new framework based on the diffusion model, a recent generative machine…

Determining crystal structures from experimental powder X-ray diffraction data remains challenging because peak overlap, preferred orientation, and impurity phases obscure atomic arrangements. We present RealPXRD-Solver, a generative model…

Machine learning techniques have successfully been used to extract structural information such as the crystal space group from powder X-ray diffractograms. However, training directly on simulated diffractograms from databases such as the…

Vibrational spectroscopy is an indispensable analytical tool that provides structural fingerprints for molecules, solids, and interfaces thereof. This study introduces THeSeuSS (THz Spectra Simulations Software) - an automated computational…

PDFgetX3 is a new software application for converting X-ray powder diffraction data to atomic pair distribution function (PDF). PDFgetX3 has been designed for ease of use, speed and automated operation. The software can readily process…

The increased computational and experimental interest in perovskite systems comprising novel phases and reduced dimensionality has greatly expanded the search space for this class of materials. In similar fields, unified frameworks exist…

Resonant Inelastic X-ray Scattering (RIXS), which probes the occupied and unoccupied electronic subspaces in an interrelated fashion, is one of the most detailed, complex and information-rich experimental techniques employed in the…

Accurate determination of crystal structures is central to materials science, underpinning the understanding of composition-structure-property relationships and the discovery of new materials. Powder X-ray diffraction is a key technique in…

Low power energy dispersive XRD-XRF portable instruments equipped with multiple angle scanning can take advantage of the shorter acquisition time of EDXRD with respect to ADXRD, and bring closer higher accuracy and resolution of…

Modern imaging instruments can produce terabytes to petabytes of data for a single experiment. The biggest barrier to processing big image datasets has been computational, where image analysis algorithms often lack the efficiency needed to…

This review aims to introduce the x-ray emission spectroscopy (XES) and resonant inelastic x-ray scattering (RIXS) techniques to the materials scientist working with magnetic semiconductors (e.g. semiconductors doped with 3d transition…

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…

RaDMaX online is a major update to the previously published RaDMaX (Radiation Damage in Materials analysed with X-ray diffraction) software [Souilah, Boulle & Debelle, J. Appl. Cryst. (2016) 49, 311-316]. This program features a user…

X-ray absorption spectroscopy (XAS) is a powerful technique to probe the electronic and structural properties of materials. With the rapid growth in both the volume and complexity of XAS datasets driven by advancements in synchrotron…

Nonlinear Resonant Ultrasound Spectroscopy (NRUS) experiments that rely on repeated sampling of resonance curves are inherently sensitive to measurement protocol due to evolution of material parameters caused by fast and slow dynamic…

X-ray absorption fine structure (XAFS) and x-ray emission spectroscopy (XES) are advanced x-ray spectroscopies that impact a wide range of disciplines. However, unlike the majority of other spectroscopic methods, XAFS and XES are…

The open-source PyNX toolkit [Favre-Nicolin et al (2011) arXiv:1010.2641, Mandula et al (2016)] has been extended to provide tools for coherent X-ray imaging data analysis and simulation. All calculations can be executed on graphical…

Machine learning algorithms based on artificial neural networks have proven very useful for a variety of classification problems. Here we apply them to a well-known problem in crystallography, namely the classification of X-ray diffraction…

PCrystalX-Web is a web application developed to be easy and fast to use. The purpose of the software is that researchers from any area are able to use two methods to analyze an X-ray diffraction pattern more straightforwardly. With the full…

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…