Related papers: Linearization Routines for the Parameter Space Con…
We present a comprehensive review of the emerging crystal structure determination method Parameter Space Concept (PSC), which solves and refines either partial or complete crystal structures by mapping each experimental or theoretical…
An algorithm for determining crystal structures from diffraction data is described which does not rely on the usual Fourier-space formulations of atomicity. The new algorithm implements atomicity constraints in real-space, as well as…
Detection of crystal structures from particle positions of crystalline assemblies formed in computer simulations is an unsolved problem. The standard protocol, formulated in the reciprocal space, for structure determination from…
Within the calibration of material models, often the numerical results of a simulation model $y$ are compared with the experimental measurements $y^*$. Usually, the differences between measurements and simulation are minimized using least…
The iso-frequency contours of a photonic crystal are important for predicting and understanding exotic optical phenomena that are not apparent from high-symmetry band structure visualizations. Here, we demonstrate a method to directly…
The large amount of powder diffraction data for which the corresponding crystal structures have not yet been identified suggests the existence of numerous undiscovered, physically relevant crystal structure prototypes. In this paper, we…
Incorporating known symmetries in data into machine learning models has consistently improved predictive accuracy, robustness, and generalization. However, achieving exact invariance to specific symmetries typically requires designing…
We propose a technique of compensating the spurious reflections implied by the multiple-scattering (MS) method, commonly used for analyzing finite photonic crystal (PC) systems, to obtain exact values of characteristic parameters, such as…
Crystal structure prediction has been a subject of topical interest, but remains a substantial challenge, especially for complex structures as it deals with the global minimization of the extremely rugged high-dimensional potential energy…
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…
The prediction of energetically stable crystal structures formed by a given chemical composition is a central problem in solid-state physics. In principle, the crystalline state of assembled atoms can be determined by optimizing the energy…
Crystal structure modeling with graph neural networks is essential for various applications in materials informatics, and capturing SE(3)-invariant geometric features is a fundamental requirement for these networks. A straightforward…
Atomic-level modeling performed at large scales enables the investigation of mesoscale materials properties with atom-by-atom resolution. The spatial complexity of such cross-scale simulations renders them unsuitable for simple human visual…
Recent developments of imaging techniques enable researchers to visualize materials at the atomic resolution to better understand the microscopic structures of materials. This paper aims at automatic and quantitative characterization of…
The diffraction technique is widely used in the determination of crystal structures and is one of the bases for the modern science and technology. All related structure determination methods are based on the assumption that perfect single…
Invariant Coordinate Selection (ICS) is a multivariate data transformation and a dimension reduction method that can be useful in many different contexts. It can be used for outlier detection or cluster identification, and can be seen as an…
Computational methods that automatically extract knowledge from data are critical for enabling data-driven materials science. A reliable identification of lattice symmetry is a crucial first step for materials characterization and…
Layover separation has been fundamental to many synthetic aperture radar applications, such as building reconstruction and biomass estimation. Retrieving the scattering profile along the mixed dimension (elevation) is typically solved by…
This paper presents a novel parametric scattering model (PSM) for sensing extended targets in integrated sensing and communication (ISAC) systems. The PSM addresses the limitations of traditional models by efficiently capturing the target's…
This paper addresses the challenge of classifying polarimetric SAR images by leveraging the peculiar characteristics of the polarimetric covariance matrix (PCM). To this end, a general framework to solve a multiple hypothesis test is…