相关论文: PCrystalX -- Web Application
Machine learning has been applied to the problem of X-ray diffraction phase prediction with promising results. In this paper, we describe a method for using machine learning to predict crystal structure phases from X-ray diffraction data of…
In materials discovery, the integration of first-principles calculations with machine learning techniques has been actively studied for two key tasks: crystal structure prediction, which searches for stable structures given a chemical…
In this paper, based on the analysis of the formula (2.2) for calculating the elastic scattering diagrams of microparticles on a multilayer crystal surface, derived by the author in the article [3], it is shown that the stochastic approach…
Effective data analytics on data collected from the real world usually begins with a notoriously expensive pre-processing step of data transformation and wrangling. Programming By Example (PBE) systems have been proposed to automatically…
The quaternion Bingham distribution has been used to model preferred crystallographic orientation, or crystallographic texture, in polycrystalline materials in the materials science and geological communities. A primary difficulty in…
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…
Majority of the computer or mobile phone enthusiasts make use of the web for searching activity. Web search engines are used for the searching; The results that the search engines get are provided to it by a software module known as the Web…
In the present work, the microcrystalline characteristics of KBr thin films have been investigated by evaluating the breadth of diffraction peak. The Williamson-Hall, the Size-Strain Plot and the single line Voigt methods are employed to…
The VOXES project's goal is to realize the first prototype of a high resolution and high precision X-ray spectrometer for diffused sources, using Highly Annealed Pyrolitic Graphite (HAPG) crystals combined with precision position detectors.…
To determine crystal structures from an X-ray diffraction (XRD) pattern containing multiple unknown phases, a data-assimilated crystal growth (DACG) simulation method has been developed. The XRD penalty function selectively stabilizes the…
A Python program for calculating the metrics necessary to perform information-theory based symmetry classifications and quantifications of transmission electron diffraction spot patterns is introduced. It is the first of its kind, in that…
Crystal material representation is the foundation of crystal material research. Existing works consider crystal molecules as graph data with different representation methods and leverage the advantages of techniques in graph learning. A…
We present a simple web-based tool, STDWeb, for a quick-look photometry and transient detection in astronomical images. It tries to implement a self-consistent and mostly automatic data analysis workflow that would work on any image…
The diffraction peaks of Zircaloy-2 and Zr-2.5%Nb alloys at various deformations are found to be asymmetric in nature. In order to characterize the microstructure from these asymmetric peaks of these deformed alloys, X-Ray Diffraction Line…
The imaging performance and sensitivity of an X-ray telescope when observing astrophysical sources are primarily governed by the optical design, geometrical uncertainties (figure errors, surface roughness, and mirror alignment…
To assist in the planning of in situ loading, HEDM experiments by generating synthetic diffraction images of virtual samples in loaded and unloaded states. The user designates a target grain in the virtual sample and specifies the set of…
The xPDFsuite software program is described. It is for processing and analyzing atomic pair distribution functions (PDF) from X-ray powder diffraction data. It provides a convenient GUI for SrXplanr and PDFgetX3, allowing the users to…
Xclaim (x-ray core level atomic multiplets) is a graphical interface for the calculation of core-hole spectroscopy and ground state properties within a charge-transfer multiplet model taking into account a many-body hamiltonian with…
Emerging coherent X-ray scattering patterns of single particles have shown dominant morphological signatures in agreement with predictions of the scattering model used for conventional protein crystallography. The key question is if and to…
One of the long-standing problems in materials science is how to predict a material's structure and then its properties given only its composition. Experimental characterization of crystal structures has been widely used for structure…