Related papers: Crystal Structure Generation Based on Polyhedra us…
The discovery of inorganic crystal structures with targeted properties is a significant challenge in materials science. Generative models, especially state-of-the-art diffusion models, offer the promise of modeling complex data…
Crystal structure forms the foundation for understanding the physical and chemical properties of materials. Generative models have emerged as a new paradigm in crystal structure prediction(CSP), however, accurately capturing key…
The intricate interplay between colloidal particle shape and precisely engineered interaction potentials has paved the way for the discovery of unprecedented crystal structures in both two and three dimensions. Here, we make use of…
Hexahedral meshes are widely used in simulation pipelines, yet automatic generation remains challenging for complex CAD geometries. Polycube-based hexahedral meshing is a representative approach due to its regular, parameterization-friendly…
The robust and automated determination of crystal symmetry is of utmost importance in material characterization and analysis. Recent studies have shown that deep learning (DL) methods can effectively reveal the correlations between X-ray or…
We consider a two-dimensional layer of dipolar particles in the regime of strong dipole moments. Here we can describe the system using classical methods and determine the crystal structure that minimizes the total energy. The dipoles are…
Equivariant diffusion models have emerged as the prevailing approach for generating novel crystal materials due to their ability to leverage the physical symmetries of periodic material structures. However, current models do not effectively…
The paper surveys highlights of the ongoing program to classify discrete polyhedral structures in Euclidean 3-space by distinguished transitivity properties of their symmetry groups, focussing in particular on various aspects of the…
The discovery of novel solid-state materials, such as electrocatalysts, super-ionic conductors, or photovoltaic materials, plays a critical role in addressing various global challenges. It has, for instance, the potential to significantly…
Twisting and stacking two copies of a 2D crystal can produce a long-wavelength periodic interference pattern known as a moir\'e pattern. Performing the same procedure with an aperiodic structure instead generates a single moir\'e spot at…
Indirect hex-dominant meshing methods rely on the detection of adjacent tetrahedra an algorithm that performs this identification and builds the set of all possible combinations of tetrahedral elements of an input mesh T into hexahedra,…
Generative models for crystalline materials often rely on equivariant graph neural networks, which capture geometric structure well but are costly to train and slow to sample. We present Crystalite, a lightweight diffusion Transformer for…
Crystals are a state of matter characterised by periodic order. Yet crystalline materials can harbour disorder in many guises, such as non-repeating variations in composition, atom displacements, bonding arrangements, molecular…
The study of granular crystals, metamaterials that consist of closely packed arrays of particles that interact elastically, is a vibrant area of research that combines ideas from disciplines such as materials science, nonlinear dynamics,…
In this work, we reconsider the study of 2D materials involving double lattice structures associated with periodic polygons. In tessellated periodic representation, it appears two periodic polygons of $k$ sides of unequal side lengths at…
Engineering nanostructures from the bottom up enables the creation of carefully engineered complex structures that are not accessible via top down fabrication techniques, in particular, complex periodic structures for applications in…
The reader is informed about a method for the objective identification of the plane symmetry group of a "noisy" crystal pattern. Without giving numerical details, this information theory based method is applied to two beautiful pieces of…
We introduce a phase-field crystal model that creates an array of complex three- and two-dimensional crystal structures via a numerically tractable three-point correlation function. The three-point correlation function is designed in order…
A cubic structure of polymer colloid complexes is studied. The technique of the research includes i) an analysis of well-known literature SAXS data; on this base, at some assumptions, ii) constructing a simple model to estimate geometric…
Bilayer graphene has been a subject of intense study in recent years. We extend a structural phase field crystal method to include an external potential from adjacent layer(s), which is generated by the corresponding phase field and changes…