Related papers: Point Group Analysis in Particle Simulation Data
Structural quantities such as order parameters and correlation functions are often employed to gain insight into the physical behavior and properties of condensed matter systems. While standard quantities for characterizing structure exist,…
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…
Understanding the global organization of complicated and high dimensional data is of primary interest for many branches of applied sciences. It is typically achieved by applying dimensionality reduction techniques mapping the considered…
We propose the new method of fluid structure investigation which is based on numerical analytical continuation of structural correlation functions with Pade approximants. The method particularly allows extracting hidden structural features…
The data stream model has been defined for new classes of applications involving massive data being generated at a fast pace. Web click stream analysis and detection of network intrusions are two examples. Cluster analysis on data streams…
A new method for analyzing point patterns produced by the evolution of gravitational clustering is presented. The method is taken from the study of molecular liquids, where it has been introduced for making a statistical description of…
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…
We have developed a software package CALYPSO (Crystal structure AnaLYsis by Particle Swarm Optimization) to predict the energetically stable/metastable crystal structures of materials at given chemical compositions and external conditions…
Particle tracking is a key to single-particle-level confocal microscopy observation of colloidal suspensions, emulsions, and granular matter. The conventional tracking method has not been able to provide accurate information on the size of…
Many forms of programmable matter have been proposed for various tasks. We use an abstract model of self-organizing particle systems for programmable matter which could be used for a variety of applications, including smart paint and…
The complexity of condensed matter arises from emergent behaviors that cannot be understood by analyzing individual constituents in isolation. While traditional condensed-matter approaches-developed primarily for ideal crystalline…
Clustering is a fundamental task in data analysis, and spectral clustering has been recognized as a promising approach to it. Given a graph describing the relationship between data, spectral clustering explores the underlying cluster…
Phyllotaxis, the search for the most homogeneous and dense organizations of small disks inside a large circular domain, was first developed to analyze arrangements of leaves or florets in plants. Then it has become an object of study not…
We put forward a technique to unveil to which symmetry group a nonlinear crystal belongs, making use of nonlinear optics with structured light. We consider as example the process of spontaneous parametric down-conversion. The crystal, which…
Crystalline materials, with symmetrical and periodic structures, exhibit a wide spectrum of properties and have been widely used in numerous applications across electronics, energy, and beyond. For crystalline materials discovery,…
Confocal microscopy of fluorescent labeled particles has been used to study the dynamical and structural properties of colloidal and granular matter in real space. Localization algorithms allow for a fully automatized determination of the…
In recent years, the mathematical and algorithmic aspects of the phase retrieval problem have received considerable attention. Many papers in this area mention crystallography as a principal application. In crystallography, the signal to be…
Accurately determining the crystallographic structure of a material, organic or inorganic, is a critical primary step in material development and analysis. The most common practices involve analysis of diffraction patterns produced in…
Crystal-graph attention networks have emerged recently as remarkable tools for the prediction of thermodynamic stability and materials properties from unrelaxed crystal structures. Previous networks trained on two million materials…
Many real objects are modeled as discrete sets of points, such as corners or other salient features. For our main applications in chemistry, points represent atomic centers in a molecule or a solid material. We study the problem of…