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Nucleation plays a critical role in the birth of crystals and is associated with a vast array of phenomena such as protein crystallization and ice formation in clouds. Despite numerous experimental and theoretical studies, many aspects of…
Crystal structures are indispensable across various domains, from batteries to solar cells, and extensive research has been dedicated to predicting their properties based on their atomic configurations. However, prevailing Crystal Structure…
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…
Atom arrangement plays a critical role in determining material properties. It is, therefore, essential for materials science and engineering to identify and characterize distinct atom configurations. Currently, crystal structures can be…
One of the greatest challenges facing our society is the discovery of new innovative crystal materials with specific properties. Recently, the problem of generating crystal materials has received increasing attention, however, it remains…
The recently developed evolutionary algorithm USPEX proved to be a tool that enables accurate and reliable prediction of structures for a given chemical composition. Here we extend this method to predict the crystal structure of polymers by…
We demonstrate a machine learning-based approach which predicts the properties of crystal structures following relaxation based on the unrelaxed structure. Use of crystal graph singular values reduces the number of features required to…
A routine crystallography technique, crystal structure analysis, is rarely performed in computational condensed matter research. The lack of methods to identify and characterize crystal structures reliably in particle simulation data…
Entropic self-assembly is governed by the shape of the constituent particles, yet a priori prediction of crystal structures from particle shape alone is non-trivial for anything but the simplest of space-filling shapes. At the same time,…
Crystal structure prediction (CSP) is crucial for identifying stable crystal structures in given systems and is a prerequisite for computational atomistic simulations. Recent advances in neural network potentials (NNPs) have reduced the…
The large amount of powder diffraction data for which the corresponding crystal structures have not yet been identified suggests the existence of numerous undiscovered, physically relevant crystal structure prototypes. In this paper, we…
Deep learning-based generative models have emerged as powerful tools for modeling complex data distributions and generating high-fidelity samples, offering a transformative approach to efficiently explore the configuration space of…
It is shown that tiling in icosahedral quasicrystals can also be properly described by cyclic twinning at the unit cell level. The twinning operation is applied on the primitive prolate golden rhombohedra, which can be considered a result…
Successful scientific applications of large-scale molecular dynamics often rely on automated methods for identifying the local crystalline structure of condensed phases. Many existing methods for structural identification, such as Common…
Two-dimensional lead halide perovskites are promising materials for optoelectronics due to the tunability of their properties with the number of lead halide layers and the choice of an organic spacer. Physical understanding for the rational…
Based on the convex hull construction algorithm, a new geometrical model of ice crystals is proposed to investigate the scattering properties of cirrus clouds particles. Light scattering matrices involving complete polarization information…
Crystal symmetry plays a fundamental role in determining its physical, chemical, and electronic properties such as electrical and thermal conductivity, optical and polarization behavior, and mechanical strength. Almost all known crystalline…
Atomic structure analysis of crystalline materials is a paramount endeavor in both chemical and material sciences. This sophisticated technique necessitates not only a solid foundation in crystallography but also a profound comprehension of…
Given recipe of qualitative, kinetic modelling by geometric methods of three-dimensional dendritic crystals. Characteristic features of the perturbations appearing on the surface of a spherical body, leading to different scenarios of the…
Polyhedral realization of crystal bases is one of the methods for describing the crystal base $B(\infty)$ explicitly. This method can be applied to symmetrizable Kac-Moody types. We can also apply this method to the crystal bases…