Related papers: Algorithmic detection of crystal structures from c…
Crystal structure search is a long-standing challenge in materials design. We present a dataset of more than 100,000 structural relaxations of potential battery anode materials from randomized structures using density functional theory…
We survey the application of a relatively new branch of statistical physics--"community detection"-- to data mining. In particular, we focus on the diagnosis of materials and automated image segmentation. Community detection describes the…
Structure-property relationships in ordered materials have long been a core principle in materials design. However, the intentional introduction of disorder into materials provides structural flexibility and thus access to material…
Crystals are the foundation of numerous scientific and industrial applications. While various learning-based approaches have been proposed for crystal generation, existing methods seldom consider the space group constraint which is crucial…
Fibers of bent-core liquid crystals present an internal structure of a rolled smectic layer and can be used as optical waveguides. We used a field-theoretical Monte Carlo simulation to analyze the internal configuration of such fibers as a…
Numerical simulations of crystal defects are necessarily restricted to finite computational domains, supplying artificial boundary conditions that emulate the effect of embedding the defect in an effectively infinite crystalline…
In this work, we present a new computational approach to characterize and classify molecular packing in the solid states. The key idea is to project each neighboring molecule (or short contact) from the centered molecule into a unit sphere…
Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scientific problems. Still, the precision of different packages…
Crystal structure design is important for the discovery of new highly functional materials because crystal structure strongly influences material properties. Crystal structures are composed of space-filling polyhedra, which affect material…
We propose an efficient algorithm to analyze $3D$ atomic resolution crystal images based on a fast $3D$ synchrosqueezed wave packet transform. The proposed algorithm can automatically extract microscopic information from $3D$ atomic…
In this paper, we reconsider the early computer vision bottom-up program, according to which higher level features (geometric structures) in an image could be built up recursively from elementary features by simple grouping principles…
This paper was motivated by the articles "Same or different - that is the question" in CrystEngComm (July 2020) and "Change to the definition of a crystal" in the IUCr newsletter (June 2021). Experimental approaches to crystal comparisons…
We consider the detection of multivariate spatial clusters in the Bernoulli model with $N$ locations, where the design distribution has weakly dependent marginals. The locations are scanned with a rectangular window with sides parallel to…
We present a simplified model for dynamical diffraction of particles through a periodic thick perfect crystal based on repeated application of a coherent beam splitting unitary at coarse-grained lattice sites. By demanding translational…
A major challenge in materials science is the determination of the structure of nanometer sized objects. Here we present a novel approach that uses a generative machine learning model based on diffusion processes that is trained on 45,229…
Several physical systems in condensed matter have been modeled approximating their constituent particles as hard objects. The hard spheres model has been indeed one of the cornerstones of the computational and theoretical description in…
A new method for direct evaluation of both crystalline structure, bulk modulus B_0, and bulk-modulus pressure derivative B'_0 of solid materials with complex crystal structures is presented. The explicit and exact results presented here…
We adapt Vertex models to understand the physical origin of the formation of long-range ordered structures in repulsive soft particles. The model incorporates contributions from the volume and surface area of each particle. Sampling using…
Site-occupancy disorder, defined as the non-periodic occupation of lattice sites in a crystal structure, is a ubiquitous phenomenon in solid-state physics and chemistry. Examples are mineral solid solutions, synthetic non-stoichiometric…
The recently developed information-theoretic approach to crystallographic symmetry classifications and quantifications in two dimensions (2D) from digital transmission electron and scanning probe microscope images is adapted for the…