Related papers: PDFgetX3: A rapid and highly automatable program f…
X3 is a lossless optimizing dictionary-based data compressor. The algorithm uses a combination of a dictionary, context modeling, and arithmetic coding. Optimization adds the ability to find the most appropriate parameters for each file.…
We present PDFFlow, a new software for fast evaluation of parton distribution functions (PDFs) designed for platforms with hardware accelerators. PDFs are essential for the calculation of particle physics observables through Monte Carlo…
The reduction of integral-field spectrograph (IFS) data is demanding work. Many repetitive operations are required in order to convert raw data into, typically a large number of, spectra. This effort can be markedly simplified through the…
Powder X-ray diffraction (pXRD) experiments are a cornerstone for materials structure characterization. Despite their widespread application, analyzing pXRD diffractograms still presents a significant challenge to automation and a…
Accurate crystal structure determination is critical across all scientific disciplines involving crystalline materials. However, solving and refining inorganic crystal structures from powder X-ray diffraction (PXRD) data is traditionally a…
Far-UV circular dichroism (CD) spectroscopy provides a rapid, sensitive, nondestructive tool to analyze protein conformation by monitoring secondary structure composition. Originally intended for educational purposes, a spreadsheet-based…
The venerable NOD2 data reduction software package for single-dish radio continuum observations, developed for use at the 100-m Effelsberg radio telescope, has been successfully applied over many decades. Modern computing facilities call…
Diffusion probabilistic models (DPMs) have exhibited excellent performance for high-fidelity image generation while suffering from inefficient sampling. Recent works accelerate the sampling procedure by proposing fast ODE solvers that…
An approach is described for studying texture in nanostructured materials. The approach implements the real space texture PDF, txPDF, laid out in [Gong and Billinge (2018) arXiv:1805.10342 [cond-mat]]. It is demonstrated on a fiber textured…
Diffusion models trained on large-scale text-image datasets have demonstrated a strong capability of controllable high-quality image generation from arbitrary text prompts. However, the generation quality and generalization ability of 3D…
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…
A cloud-hosted web-based software application, nmfMapping, for carrying out a nonnegative matrix factorization of a set of powder diffraction or atomic pair distribution function datasets is described. This app allows structure scientists…
We discuss how to apply the Hessian method (i) to predict the impact of a new data set (or sets) on the parton distribution functions (PDFs) and their errors, by producing an updated best-fit PDF and error PDF sets, such as the CTEQ-TEA…
The DXRD program suite consisting of a series of dynamical-theory programs is introduced for computing dynamical X-ray diffraction from single crystals. Its interactive graphic user interfaces (GUIs) allow general users to make complicated…
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…
Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate…
We present PDFFlow, a new software for fast evaluation of parton distribution functions (PDFs) designed for platforms with hardware accelerators. PDFs are essential for the calculation of particle physics observables through Monte Carlo…
Understanding structure-property relationships is essential for advancing technologies based on thin films. X-ray pair distribution function (PDF) analysis can access relevant atomic structure details spanning local-, mid-, and long-range…
Recent text-driven motion generation methods span both discrete token-based approaches and continuous-latent formulations. MotionGPT3 exemplifies the latter paradigm, combining a learned continuous motion latent space with a diffusion-based…
In recent years, x-ray speckle tracking techniques have emerged as viable tools for wavefront metrology and sample imaging applications. These methods are based on the measurement of near-field images. Thanks to the simple experimental…