Related papers: Local-Global Associative Frames for Symmetry-Prese…
The lack of a unified theoretical framework for characterizing band inversions across different crystal symmetries hinders the rapid development of topological photonic band engineering. To address this issue, we have constructed a…
Recent advances in deep learning generative models (GMs) have created high capabilities in accessing and assessing complex high-dimensional data, allowing superior efficiency in navigating vast material configuration space in search of…
Evolutionary crystal structure prediction proved to be a powerful approach for studying a wide range of materials. Here, we present a specifically designed algorithm for the prediction of the structure of complex crystals consisting of…
The persistent problem posed by the glass transition is to develop a general atomic level description of a solidification process that is not associated with any change in the symmetry of the atomic structure. The answer proposed in this…
Constructing a quantum description of crystals from scattering experiments is of paramount importance to explain their macroscopic properties and to evaluate the pertinence of theoretical ab-initio models. While reconstruction methods of…
Computational methods that automatically extract knowledge from data are critical for enabling data-driven materials science. A reliable identification of lattice symmetry is a crucial first step for materials characterization and…
Experimentally obtained X-ray diffraction (XRD) patterns can be difficult to solve, precluding the full characterization of materials, pharmaceuticals, and geological compounds. Herein, we propose a method based upon a multi-objective…
Efficiently predicting properties of porous crystalline materials has great potential to accelerate the high throughput screening process for developing new materials, as simulations carried out using first principles model are often…
Predicting crystal structures from chemical compositions is a fundamental challenge in materials discovery, complicated by complex 3D geometries that distinguish it from fields like protein folding. Here, we present Diffusion-based Crystal…
The analysis of defects and defect dynamics in crystalline materials is important for fundamental science and for a wide range of applied engineering. With increasing system size the analysis of molecular-dynamics simulation data becomes…
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…
Crystal structure prediction (CSP) for inorganic materials is one of the central and most challenging problems in materials science and computational chemistry. This problem can be formulated as a global optimization problem in which global…
The exploration of solid-solid phase transition suffers from the uncertainty of how atoms in two crystal structures match. We devised a theoretical framework to describe and classify crystal-structure matches (CSM). Such description fully…
Most Simultaneous localisation and mapping (SLAM) systems have traditionally assumed a static world, which does not align with real-world scenarios. To enable robots to safely navigate and plan in dynamic environments, it is essential to…
The calculation of crystal structure from X-ray diffraction data requires that the phases of the ``structure factors'' (Fourier coefficients) determined by scattering be deduced from the absolute values of those structure factors. Motivated…
Amorphous solids such as glass are ubiquitous in our daily life and have found broad applications ranging from window glass and solar cells to telecommunications and transformer cores. However, due to the lack of long-range order, the…
We introduce a computational method to optimize target physical properties in the full configuration space regarding atomic composition, chemical stoichiometry, and crystal structure. The approach combines the universal potential of the…
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…
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…
Crystals are the materials which can be described by uniform periodic lattices. Traditionally, only the 1-, 2-, 3-, 4- and 6-fold rotation symmetries are allowed in crystals because other n-fold rotation symmetries are forbidden by the…