Related papers: Free, flexible and fast: orientation mapping using…
We present PyXtal, a new package based on the Python programming language, used to generate structures with specific symmetry and chemical compositions for both atomic and molecular systems. This soft ware provides support for various…
Quantitative interpretation of transmission electron microscopy (TEM) data of crystalline specimens often requires the accurate knowledge of the local crystal orientation. A method is presented which exploits momentum-resolved scanning TEM…
The diverse spectrum of material characteristics including band gap, mechanical moduli, color, phonon and electronic density of states, along with catalytic and surface properties are intricately intertwined with the atomic structure and…
The open-source PyNX toolkit [Favre-Nicolin et al (2011) arXiv:1010.2641, Mandula et al (2016)] has been extended to provide tools for coherent X-ray imaging data analysis and simulation. All calculations can be executed on graphical…
Electron backscatter diffraction (EBSD) is a well-established method of characterisation for crystalline materials. This technique can rapidly acquire and index diffraction patterns to provide phase and orientation information about the…
We present kikuchipy, an open-source toolbox for analysis of electron backscatter diffraction patterns, written in Python. The software is capable of both Hough and dictionary indexing and orientation and/or projection center refinement of…
Advancements in fast electron detectors have enabled the statistically significant sampling of crystal structures on the nanometre scale by means of Scanning Electron Nanobeam Diffraction (SEND). Characterisation of structural similarity…
Material properties strongly depend on the nature and concentration of defects. Characterizing these features may require nano- to atomic-scale resolution to establish structure-property relationships. 4D-STEM, a technique where diffraction…
Automated analysis of high-resolution transmission electron microscopy (HRTEM) images is increasingly essential for advancing research in organic electronics, where precise characterization of nanoscale crystal structures is crucial for…
Successful scientific applications of large-scale molecular dynamics often rely on automated methods for identifying the local crystalline structure of condensed phases. Many existing methods for structural identification, such as Common…
Four-dimensional Scanning Transmission Electron Microscopy (4D-STEM) is a powerful technique for high-resolution and high-precision materials characterization at multiple length scales, including the characterization of beam-sensitive…
The exotic internal structure of polar topologies in multi-ferroic materials offers a rich landscape for materials science research. As the spatial scale of these entities are often sub-atomic in nature, aberration corrected transmission…
High-throughput grain mapping with sub-nanometer spatial resolution is demonstrated using scanning nanobeam electron diffraction (also known as 4D scanning transmission electron microscopy, or 4D-STEM) combined with high-speed direct…
Development in lattice strain mapping using four-dimensional scanning transmission electron microscopy (4D-STEM) method now offers improved precision and feasibility. However, automatic and accurate diffraction analysis is still challenging…
Three-dimensional electron diffraction (3D ED) has emerged as a powerful method for solving the structures of sub-micron-sized particles down to nanoparticles. However, it faces technical challenges when applied to beam-sensitive samples or…
This paper introduces PyMatching, a fast open-source Python package for decoding quantum error-correcting codes with the minimum-weight perfect matching (MWPM) algorithm. PyMatching includes the standard MWPM decoder as well as a variant,…
We present PyAtoms, an interactive open-source software that rapidly simulates atomic-scale scanning tunneling microscopy (STM) and other scanning probe microscopy (SPM) images of two-dimensional (2D) layered materials, moir\'{e} systems,…
We propose a template matching method for the detection of 2D image objects that are characterized by orientation patterns. Our method is based on data representations via orientation scores, which are functions on the space of positions…
Phase-change materials (PCMs) such as Ge-Sb-Te alloys are widely used in non-volatile memory applications due to their rapid and reversible switching between amorphous and crystalline states. However, their functional properties are…
Crystal orientation mapping experiments typically measure orientations that are similar within grains and misorientations that are similar along grain boundaries. Such (mis)orientation data will cluster in (mis)orientation space and…