Related papers: DMCpy: A powder and single crystal neutron diffrac…
In this thesis we investigate high throughput computational methods for processing large quantities of data collected from synchrotrons and their application to spectral analysis of powder diffraction data. We also present the main product…
In this article we report the release of a new program for batch processing and visualization of powder diffraction data. The program, which is free-of-charge for non-commercial use and can be obtained with its detailed documentation from…
This article presents a high-throughput computer program, called EasyDD, for batch processing, analyzing and visualizing of spectral data; particularly those related to the new generation of synchrotron detectors and X-ray powder…
The open-source python package diffpy.mpdf, part of the DiffPy suite for diffraction and pair distribution function analysis, provides a user-friendly approach for performing magnetic pair distribution function (mPDF) analysis. The package…
diffpy$.$morph addresses a need to gain scientific insights from 1D scientific spectra in model independent ways. A powerful approach for this is to take differences between pairs of spectra and look for meaningful changes that might…
The development of control software for a neutron powder diffraction instrument at the Safari-1 research reactor of South Africa is reported. The software runs under Windows 2000 and incorporates PC-based cards for data acquisition and…
DisCoPy (Distributional Compositional Python) is an open source toolbox for computing with string diagrams and functors. In particular, the diagram data structure allows to encode various kinds of quantum processes, with functors for…
Presented here is decryst, a software suite for structure determination from powder diffraction, which uses the direct space method, and is able to apply anti-bump constraints automatically and efficiently during the procedure of global…
Diffusion probabilistic models (DPMs) have demonstrated a very promising ability in high-resolution image synthesis. However, sampling from a pre-trained DPM is time-consuming due to the multiple evaluations of the denoising network, making…
A new procedure aiming at folding a powder diffraction 2-D into a 1-D scan is presented. The technique consists of three steps: tracking the beam centre by means of a Simulated Annealing (SA) of the diffraction rings along the same axis,…
Due to their large coherent scattering cross section, diamond nanoparticles (DNPs) are considered as a promising candidate material for a new neutron reflector. For investigation of scattering cross sections of packed samples, we have…
We introduce the EMC algorithm for reconstructing a particle's 3D diffraction intensity from very many photon shot-noise limited 2D measurements, when the particle orientation in each measurement is unknown. The algorithm combines a…
Computer simulation plays a central role in modern day materials science. The utility of a given computational approach depends largely on the balance it provides between accuracy and computational cost. Molecular crystals are a class of…
Silicon Photomultipliers (SiPMs) are the state-of-the-art technology in single-photon detection with solid-state detectors. Single Photon Avalanche Diodes (SPADs), the key element of SiPMs, can now be manufactured in CMOS processes,…
Recent advances in quantum crystallography have shown that, beyond conventional charge density refinement, a one-electron reduced density matrix (1-RDM) satisfying N-representability conditions can be reconstructed using jointly…
The dynamic mode decomposition (DMD) is a simple and powerful data-driven modeling technique that is capable of revealing coherent spatiotemporal patterns from data. The method's linear algebra-based formulation additionally allows for a…
Monochromator and analyzer systems that rely on bent single crystals are in use throughout the neutron scattering community. We here introduce a new component to the neutron simulation software package McStas, that simulates these bent…
MPC (Magneto-Photonic Crystal) Optimisation is a feature-rich Windows software application designed to enable researchers to analyze the optical and magneto-optical spectral properties of multilayers containing gyrotropic constituents. A…
Many spectral CT applications require accurate material decomposition. Existing material decomposition algorithms are often susceptible to significant noise magnification or, in the case of one-step model-based approaches, hampered by slow…
Future complementary metal oxide semiconductor (CMOS) scaling for advanced integrated circuit (IC) technologies may well depend on "More than Moore" (MtM) approaches using heterogeneous integration of semiconductor-based devices. In order…