Related papers: PCrystalX -- Web Application
Crystal structure prediction for a given chemical composition has long been a challenge in condensed-matter science. We have recently shown that experimental powder X-ray diffraction (XRD) data are helpful in a crystal structure search…
We present the first public release of our Bayesian inference tool, Bayes-X, for the analysis of X-ray observations of galaxy clusters. We illustrate the use of Bayes-X by analysing a set of four simulated clusters at z=0.2-0.9 as they…
The use of strongly bent crystals in spectrometers for pulses of a hard x-ray free-electron laser is explored theoretically. Diffraction is calculated in both dynamical and kinematical theories. It is shown that diffraction can be treated…
$\gamma$-ray pulsar halos, most likely formed by inverse Compton scattering of electrons and positrons propagating in the pulsar-surrounding interstellar medium with background photons, serve as an ideal probe for Galactic cosmic-ray…
PyPWA is a toolkit designed to optimize parametric models describing data and generate simulated distributions according to a model. Its software has been written within the python ecosystem with the goal of performing Amplitude or Partial…
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…
Crystal property prediction, governed by quantum mechanical principles, is computationally prohibitive to solve exactly for large many-body systems using traditional density functional theory. While machine learning models have emerged as…
X-ray diffraction (XRD) data acquisition and analysis is among the most time-consuming steps in the development cycle of novel thin-film materials. We propose a machine-learning-enabled approach to predict crystallographic dimensionality…
Spectrograph is an optical device that is used to disperse photons of different energies $E$ into distinct directions and space locations, and to take a snapshot of the whole spectrum of photon energies with a spatially sensitive photon…
This paper reviews the current state-of-the-art in the simulation of the mechanical behavior of polycrystalline materials by means of computational homogenization. The key ingredients of this modelling strategy are presented in detail…
The fractal structure of real world objects is often analyzed using digital images. In this context, the compression fractal dimension is put forward. It provides a simple method for the direct estimation of the dimension of fractals stored…
NASA JPL scientists working on the micro x-ray fluorescence (microXRF) spectroscopy data collected from Mars surface perform data analysis to look for signs of past microbial life on Mars. Their data analysis workflow mainly involves…
Powder X-ray diffraction analysis is a critical component of materials characterization methodologies. Discerning characteristic Bragg intensity peaks and assigning them to known crystalline phases is the first qualitative step of…
The robust and automated determination of crystal symmetry is of utmost importance in material characterization and analysis. Recent studies have shown that deep learning (DL) methods can effectively reveal the correlations between X-ray or…
Crystal structure determines properties of materials. With the crystal structure of a chemical substance, many physical and chemical properties can be predicted by first-principles calculations or machine learning models. Since it is…
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…
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.…
Automatic crystal orientation determination and orientation mapping are important tools for research on polycrystalline materials. The most common methods of automatic orientation determination rely on detecting and indexing individual…
FEpX is a modeling framework for computing the elastoplastic deformations of polycrystalline solids. Using the framework, one can simulate the mechanical behavior of aggregates of crystals, referred to as virtual polycrystals, over large…
Version 13 of XtalOpt, an evolutionary algorithm for crystal structure prediction, is now available for download from the CPC program library or the XtalOpt website, https://xtalopt.github.io. In the new version of the XtalOpt code, a…