Related papers: A Computer Program for Objective Point Symmetry Cl…

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…

The Inverse Problem for the estimation of a point-wise approximation error occurring at the discretization and solving of the system of partial differential equations is addressed. The set of the differences between the numerical solutions…

Identifying symmetries in data sets is generally difficult, but knowledge about them is crucial for efficient data handling. Here we present a method how neural networks can be used to identify symmetries. We make extensive use of the…

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…

X-ray crystallography (XC) is an experimental technique used to determine three-dimensional crystalline structures. The acquired data in XC, called diffraction patterns, is the Fourier magnitudes of the unknown crystalline structure. To…

This paper introduces a practical and accurate calibration method for camera spectral sensitivity using a diffraction grating. Accurate calibration of camera spectral sensitivity is crucial for various computer vision tasks, including color…

A method is presented for finding the Lie point symmetry transformations acting simultaneously on difference equations and lattices, while leaving the solution set of the corresponding difference scheme invariant. The method is applied to…

Estimation of optical aberrations from volumetric intensity images is a key step in sensorless adaptive optics for 3D microscopy. Recent approaches based on deep learning promise accurate results at fast processing speeds. However,…

Experimentally obtained X-ray diffraction (XRD) patterns can be difficult to solve, precluding the full characterization of materials, pharmaceuticals, and geological compounds. Herein, we propose a method based upon a multi-objective…

This paper presents the first slicing approach for probabilistic programs based on specifications. We show that when probabilistic programs are accompanied by their specifications in the form of pre- and post-condition, we can exploit this…

We present a new Python pipeline for processing data from astronomical long-slit spectroscopy observations recorded with CCD detectors. The pipeline is designed to aim for simplicity, manual execution, transparency and robustness. The goal…

Despite the prevalence of symmetry in scientific linear systems, these structural properties are often underutilized by standard computational software. This paper introduces PySymmetry, an open-source Sage/Python framework that implements…

We suggest new modification (we call it a noise reduction procedure) for Steinhardt parameters which are often used for detecting crystalline structures in computer simulation of solids and soft matter systems. We have also developed a new…

Aligning partially overlapping point sets where there is no prior information about the value of the transformation is a challenging problem in computer vision. To achieve this goal, we first reduce the objective of the robust point…

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…

The great interest to the two and three dimensionally periodic structures, called photonic crystals (PCs), has begun with the pioneer works of Yablonovitch and John as one can efficiently control the propagation of the electromagnetic (EM)…

We consider the problem of estimating the locations of a set of points in a k-dimensional euclidean space given a subset of the pairwise distance measurements between the points. We focus on the case when some fraction of these measurements…

Microscopic processes on surfaces such as adsorption, desorption, diffusion and reaction of interacting particles can be simulated using kinetic Monte Carlo (kMC) algorithms. Even though kMC methods are accurate, they are computationally…

Accurate grain orientation mapping is essential for understanding and optimizing the performance of polycrystalline materials, particularly in energy-related applications. Lithium nickel oxide (LiNiO$_{2}$) is a promising cathode material…

Optical spectrometers have propelled scientific and technological advancements in a wide range of fields. While sophisticated systems with excellent performance metrics are serving well in controlled laboratory environments, many…