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Neural structure fields with application to crystal structure autoencoders
Representing crystal structures of materials to facilitate determining them via neural networks is crucial for enabling machine-learning applications...
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Crystal Structure Prediction for Battery Materials
Batteries have become an integral part of modern life, powering everything from mobile phones to electric vehicles. Their performance is governed by...
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Crystal structure prediction at finite temperatures
Crystal structure prediction is a central problem of crystallography and materials science, which until mid-2000s was considered intractable. Several...
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Crystallography and Crystal Chemistry
This textbook introduces readers to the language, concepts, and tools of crystallography, as well as many aspects of crystal chemistry. Important...
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Crystal structure, Hirshfeld surface, physicochemical and nonlinear optical characteristics of a new stilbazolium crystal of (E)-4-(5-Bromo-2-hydroxystyryl)-1-methyl pyridinium iodide (MBHPI) crystal
A new ionic Stilbazolium family crystal (E)-4-(5-Bromo-2-hydroxystyryl)-1-methyl pyridinium iodide (MBHPI), was effectively grown by adopting the...
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Crystal Systems
The seven crystal systems include triclinic, monoclinic, orthorhombic, tetragonal, trigonal, hexagonal, and cubic. Each differs by the symmetries...
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Creation of crystal structure reproducing X-ray diffraction pattern without using database
When a sample’s X-ray diffraction pattern (XRD) is measured, the corresponding crystal structure is usually determined by searching for similar XRD...
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Synthesis, and Crystal Structure of Phosphates with Yavapaiite Type-structure
The synthesis and structural study of three new Ba2SbM(PO4)4 (M = Sc and Yb) phosphates, abbreviated as [Sc] and [Yb], were prepared by solid state...
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Crystal Structure
WhenCrystalline materials atoms are brought together, there are forces of interaction acting between them. At comparatively large distances the...
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Molecular Dynamics Modeling of the Grade E Borosilicate Glass Structure Using a Crystal Structural Template
AbstractA new method for molecular dynamics (MD) modeling of the glass structure using a crystal structural template is proposed. The template is...
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Comparative study of crystal structure prediction approaches based on a graph network and an optimization algorithm
The combination of a database, graph neural network, and an optimization algorithm is an effective approach for crystal structure prediction (CSP)....
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A Novel Metastable Structure in Polycrystalline Metals With Extremely Fine Grains: Schwarz Crystal
Most metals exist in form of polycrystalline states consisting of crystalline grains and grain boundaries. These structurally defective boundaries...
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Finding stable multi-component materials by combining cluster expansion and crystal structure predictions
A desired prerequisite when performing a quantum mechanical calculation is to have an initial idea of the atomic positions within an approximate...
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Preparation, crystal structure and physicochemical characterization of a semi-organic l-glutamic acid lithium chloride single crystal for nonlinear optical applications
An l -glutamic acid lithium chloride (LGLC) semi-organic nonlinear optical crystal has been grown using a slow evaporation process. Single-crystal XRD...
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Skyrmion-(non)crystal structure stabilized by dipolar interaction
We report a numerical study on the role of long-range dipolar interaction played on the creation and stabilization of skyrmion-(non)crystal structure...
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Crystal structure and third-order nonlinear optical properties of supramolecular cocrystals of 18-crown-6 with 5-aminoisophthalic acid
Self-assembled supramolecular cocrystals of 18-crown-6.2(5-aminoisophthalic acid) have been synthesized from 18-crown-6 (18C6) and 5-aminoisophthalic...
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A novel gradient phononic crystal-Helmholtz cavity structure for simultaneous noise and vibration reduction
We proposed a gradient phononic crystal-Helmholtz cavity structure for simultaneous noise and vibration reduction. By simplifying the structure into...
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A machine-learning potential-based generative algorithm for on-lattice crystal structure prediction
AbstractWe propose a crystal structure prediction method based on a novel structure generation algorithm and on-lattice machine-learning interatomic...
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The differences in crystal structure and phase of lead-free perovskite solar cell materials
Hybrid organic–inorganic lead halide perovskite materials have established themselves as a competitive solar cell technology, with high efficiencies...
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Crystal Structure Analysis by Wide-Angle X-ray Diffraction Method
Crystal structure is one of the most important basic information for understanding the physical behavior of a crystalline polymer from the atomic...