Related papers: Rust-accelerated powder X-ray diffraction simulati…
Multiphase powder X-ray diffraction (PXRD) analysis remains a fundamental bottleneck in structure identification, as real-world synthesis often produces complex mixtures whose constituent phases (components) cannot be reliably disentangled.…
Large volumes of data from material characterizations call for rapid and automatic data analysis to accelerate materials discovery. Herein, we report a convolutional neural network (CNN) that was trained based on theoretic data and very…
Previous work shows that small triangles can be rasterized efficiently with compute shaders. Building on this insight, we explore how far this can be pushed for massive triangle datasets without the need to construct acceleration structures…
X-ray computed tomography (XCT) is an important tool for high-resolution non-destructive characterization of additively-manufactured metal components. XCT reconstructions of metal components may have beam hardening artifacts such as cupping…
We demonstrate a strategy for simulating wide-range X-ray scattering patterns, which spans the small- and wide scattering angles as well as the scattering angles typically used for Pair Distribution Function (PDF) analysis. Such simulated…
Recently PANalytical introduced the XrdML file format as a new data platform for powder diffraction experiments. We will explain why an industrial standard (XML) was chosen and show the XML schema used to precisely describe the instrumental…
The Discrete Periodic Radon Transform (DPRT) has been extensively used in applications that involve image reconstructions from projections. This manuscript introduces a fast and scalable approach for computing the forward and inverse DPRT…
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…
The revolution in materials in the past century was built on a knowledge of the atomic arrangements and the structure-property relationship. The sine qua non for obtaining quantitative structural information is single crystal…
In powder diffraction data analysis, phase identification is the process of determining the crystalline phases in a sample using its characteristic Bragg peaks. For multiphasic spectra, we must also determine the relative weight fraction of…
In this paper, we propose StruM, a novel structured mixed-precision-based deep learning inference method, co-designed with its associated hardware accelerator (DPU), to address the escalating computational and memory demands of deep…
In this work, we investigate improving the runtime performance of key computational kernels in the Python Tensor Toolbox (pyttb), a package for analyzing tensor data across a wide variety of applications. Recent runtime performance…
Neural Radiance Field (NeRF) has emerged as a leading technique for novel view synthesis, owing to its impressive photorealistic reconstruction and rendering capability. Nevertheless, achieving real-time NeRF rendering in large-scale scenes…
Coherent X-ray scattering techniques are critical for investigating the fundamental structural properties of materials at the nanoscale. While advancements have made these experiments more accessible, real-time analysis remains a…
X-ray diffraction with high spatial resolution is a prerequisite for the characterization of (poly)-crystalline materials on micro- or nanoscopic scales. This can be achieved by utilizing a focused X-ray beam and scanning of the sample.…
X-ray reflectivity (XRR) is widely used for thin-film structure analysis, and XRR data analysis involves minimizing the difference between an XRR curve calculated from model parameters describing the thin-film structure. This analysis takes…
The aerodynamic optimization of cars requires close collaboration between aerodynamicists and stylists, while slow, expensive simulations remain a bottleneck. Surrogate models have been shown to accurately predict aerodynamics within the…
This work focuses on the numerical study of a recently published class of Runge-Kutta methods designed for mixed-precision arithmetic. We employ the methods in solving partial differential equations on modern hardware. In particular we…
Multi-technique high resolution X-ray mapping enhanced by the recent advent of 4th generation synchrotron facilities can produce colossal datasets, challenging traditional analysis methods. Such difficulty is clearly materialized when…
We applied the clustering technique using DTW (dynamic time wrapping) analysis to XRD (X-ray diffraction) spectrum patterns in order to identify the microscopic structures of substituents introduced in the main phase of magnetic alloys. The…