Related papers: xPDFsuite: an end-to-end software solution for hig…
We develop an open source software "GDoeSII" for the simulation of Fresnel (near field) and Fraunhofer (far field) diffraction integrals of diffractive optical elements (DOE). It can compute the intensity distributions at a desired plane…
Machine learning models based on convolutional neural networks have been used for predicting space groups of crystal structures from their atomic pair distribution function (PDF). However, the PDFs used to train the model are calculated…
Recent advances in implicit neural representations have achieved impressive results by sampling and fusing individual points along sampling rays in the sampling space. However, due to the explosively growing sampling space, finely…
Single-shot coherent diffractive imaging (CDI) using intense XUV and soft X-ray pulses holds the promise to deliver information on the three dimensional shape as well as the optical properties of nano-scale objects in a single diffraction…
We explore data reduction and correction steps and processed data reproducibility in the emerging single crystal total scattering based technique of three-dimensional differential atomic pair distribution function (3D-$\Delta$PDF) analysis.…
One aim of data mining is the identification of interesting structures in data. For better analytical results, the basic properties of an empirical distribution, such as skewness and eventual clipping, i.e. hard limits in value ranges, need…
Analysis of XRD diffraction patterns is one of the keystones of materials science and materials research. With the advancement of data-driven methods for materials design, candidate materials can be quickly screened for the study of a…
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…
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…
Collinear parton distribution functions (cPDFs) and transverse momentum dependent distributions (TMDs) are essential for calculating cross sections in high-energy physics, particularly within collinear and kt-factorization frameworks.…
POLEVAL provides a software toolbox for collaborative, persistent and reproducible analysis of XPS experiments. It allows to treat, analyse and visualise the results of an extended experimental campaign in a single python notebook in a…
When modeling astronomical objects throughout the universe, it is important to correctly treat the limitations of the data, for instance finite resolution and sensitivity. In order to simulate these effects, and to make radiative transfer…
We report on the Gaussian file search system designed as part of the ChemXSeer digital library. Gaussian files are produced by the Gaussian software [4], a software package used for calculating molecular electronic structure and properties.…
Diffusion models have been shown to be capable of generating high-quality images, suggesting that they could contain meaningful internal representations. Unfortunately, the feature maps that encode a diffusion model's internal information…
The availability of neutron spallation-source instruments that provide total scattering powder diffraction has led to an increased application of real-space structure analysis using the pair distribution function. Currently, the analytical…
High real-space resolution atomic pair distribution functions (PDF)s from the alloy series Ga_1-xIn_xAs have been obtained using high-energy x-ray diffraction. The first peak in the PDF is resolved as a doublet due to the presence of two…
Analysis of measured X-ray diffraction (XRD) data from heterostructures with fitting analysis is discussed, for which computer program was written. Lattice constant and Poisson's ratio of a multi-compound layer is calculated from Vegard's…
Diffusion models have proven to be highly effective in generating high-quality images. However, adapting large pre-trained diffusion models to new domains remains an open challenge, which is critical for real-world applications. This paper…
Forecasting future weather and climate is inherently difficult. Machine learning offers new approaches to increase the accuracy and computational efficiency of forecasts, but current methods are unable to accurately model uncertainty in…
The analysis of experimental results with Python often requires writing many code scripts which all need access to the same set of functions. In a common field of research, this set will be nearly the same for many users. The qspec Python…