Related papers: Crystal Representation in the Reciprocal Space
In this article, we provide a pedagogical review of the theory of topological quantum chemistry and topological crystalline insulators. We begin with an overview of the properties of crystal symmetry groups in position and momentum space.…
Molecular and polymeric crystals show a wide range of functional properties that arise from the interplay between the atomic-scale structure of their constituent molecules and the organization of these molecules within the crystal lattice…
Autonomous materials discovery with desired properties is one of the ultimate goals for materials science, and the current studies have been focusing mostly on high-throughput screening based on density functional theory calculations and…
The crystallographic texture is a key organization feature of many technical and biological materials. In these materials, especially hierarchically structured ones, the preferential alignment of the nano constituents is heavily influencing…
Rotation representations are foundational in fields such as computer graphics, robotics, and machine learning, where precise and efficient modeling of 3D orientations is critical. This paper comprehensively investigates diverse…
Inspired by recent advances in the manipulation of atoms trapped near 1D waveguides and pro- posals to use surface acoustic waves on piezoelectric substrates for the same purpose, we show the potential of two-dimensional platforms. We…
Increasing attention is being focussed on the use of symmetry-adapted functions to describe magnetic structures, structural distortions, and incommensurate crystallography. Though the calculation of such functions is well developed,…
We developed an inverse design framework enabling automated generation of stable multi-component crystal structures by optimizing the formation energies in the latent space based on reversible crystal graphs with continuous representation.…
The propagation of high-energy electrons in crystals is in general a complicated multiple scattering problem. However, along high-symmetry zone axes the problem can be mapped to the time evolution of a two-dimensional (2D) molecular system.…
Learning 3D representations that generalize well to arbitrarily oriented inputs is a challenge of practical importance in applications varying from computer vision to physics and chemistry. We propose a novel multi-resolution convolutional…
We use group or representation theory and scattering matrix calculations to derive analytical results for the band structure topology and the scattering parameters, applicable to any chiral photonic crystal with body-centered cubic symmetry…
Machine learning in atomistic materials science has grown to become a powerful tool, with most approaches focusing on atomic arrangements, typically decomposed into local atomic environments. This approach, while well-suited for…
A fundamental challenge in materials design is linking building block attributes to crystal structure. Addressing this challenge is particularly difficult for systems that exhibit emergent order, such as entropy-stabilized colloidal…
Crystal Structure Prediction (CSP) remains a fundamental challenge with significant implications for the development of new materials and the advancement of various scientific disciplines. Recent developments have shown that generative…
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,…
Predicting physical properties of materials from their crystal structures is a fundamental problem in materials science. In peripheral areas such as the prediction of molecular properties, fully connected attention networks have been shown…
Using molecular dynamics simulation with an angle-dependent Lennard-Jones potential, we study orientational glass with quadrupolar symmetry in mixtures of elliptic particles and circular impurities in two dimensions. With a mild aspect…
Determining whether a candidate crystalline material is thermodynamically stable depends on identifying its true ground-state structure, a central challenge in computational materials science. We introduce CrystalGRW, a diffusion-based…
Digital images from crystals, as projected from the third spatial dimension and recorded in atomic resolution with any kind of real-world microscope, feature necessarily broken symmetries of the translation-periodicity-restricted Euclidean…
Four-dimensional scanning transmission electron microscopy (4D-STEM) is one of the most rapidly growing modes of electron microscopy imaging. The advent of fast pixelated cameras and the associated data infrastructure have greatly…