Related papers: Symmetry-mode analysis for local structure investi…

Image symmetrization is an effective strategy to correct symmetry distortion in experimental data for which symmetry is essential in the subsequent analysis. In the process, a coordinate transform, the symmetrization transform, is required…

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…

Modeling metasurfaces with high accuracy and efficiency is challenging because they have features smaller than the wavelength but sizes much larger than the wavelength. Full wave simulation is accurate but very slow. Popular design…

The technique known as 4D-STEM has recently emerged as a powerful tool for the local characterization of crystalline structures in materials, such as cathode materials for Li-ion batteries or perovskite materials for photovoltaics. However,…

The Lie-point symmetry method is used to find some closed-form solutions for a constitutive equation modeling stress in elastic materials. The partial differential equation (PDE), which involves a power law with arbitrary exponent n, was…

Volumetry is one of the principal downstream applications of 3D medical image segmentation, for example, to detect abnormal tissue growth or for surgery planning. Conformal Prediction is a promising framework for uncertainty quantification,…

We show that the symmetries of image formation by scattering enable graph-theoretic manifold-embedding techniques to extract structural and timing information from simulated and experimental snapshots at extremely low signal. The approach…

Determining crystal symmetry from powder X-ray diffraction is a central problem in materials characterization, yet multiple space groups can produce indistinguishable patterns, making automated classification difficult. We show that…

This work assesses a classical density functional theory (DFT) model for predicting macroscopic static contact angles of pure substances and mixtures by comparison to own experimental data. We employ a DFT with a Helmholtz energy functional…

The homotopy theory of topological defects in ordered media fails to completely characterize systems with broken translational symmetry. We argue that the problem can be understood in terms of the lack of rotational Goldstone modes in such…

Diffusion models are powerful tools for sampling from high-dimensional distributions by progressively transforming pure noise into structured data through a denoising process. When equipped with a guidance mechanism, these models can also…

Anomaly detection, the technique of identifying abnormal samples using only normal samples, has attracted widespread interest in industry. Existing one-model-per-category methods often struggle with limited generalization capabilities due…

Accurate and efficient plasma models are essential to understand and control experimental devices. Existing magnetohydrodynamic or kinetic models are nonlinear, computationally intensive, and can be difficult to interpret, while often only…

An approach is described for studying texture in nanostructured materials. The approach implements the real space texture PDF, txPDF, laid out in [Gong and Billinge (2018) arXiv:1805.10342 [cond-mat]]. It is demonstrated on a fiber textured…

We report Growth--Guided Local Ordering, a novel mechanism of symmetry reduction in disordered crystals. This mechanism operates through the directional ordering of point defects during crystal growth, where defect correlations develop…

Isothermal-isobaric molecular dynamics simulations have been performed to examine a broad set of properties of the model water-1,2-dimethoxyethane (DME) mixture as a function of composition. The SPC-E and TIP4P-Ew water models and the…

This paper provides a normalized field product approach for topology optimization to achieve close-to-binary optimal designs. The method employs a parameter-free density measure that implicitly enforces a minimum length scale on the solid…

Although the classical density functional theory (DFT) of inhomogeneous fluids was formulated more than four decades ago, its application to broken symmetry phases of molecular systems remained a challenge. Approximate free energy…

We explore data reduction and correction steps and processed data reproducibility in the emerging single crystal total scattering based technique of three-dimensional differential atomic pair distribution function (3D-$\Delta$PDF) analysis.…

In this work, we demonstrate how physical principles -- such as symmetries, invariances, and conservation laws -- can be integrated into the dynamic mode decomposition (DMD). DMD is a widely-used data analysis technique that extracts…