Physics guided deep learning for generative design of crystal
WEBMar 18, 2023 · Here, we propose a physics guided deep learning model for generative design of crystal materials. Solid crystals such as ionic conductors, perovskites, photovoltaics, and piezoelectrics, play...
WEBIn this Tutorial Review, we critically interrogate the utility and consistency of commonly used and well-established guidelines for the design of molecular crystals, with a view to stimulate a community-wide discussion of the current state of the art.
An invertible, invariant crystal representation for inverse design of ...
WEBNov 2, 2023 · To address this issue, we have developed a simplified line-input crystal-encoding system (SLICES), which is a string-based crystal representation that satisfies both invertibility and...
Making Crystals by Design: Methods, Techniques and Applications
WEBJan 5, 2007 · From design and preparation to spectroscopy and applications, this handbook both covers and evaluates all aspects of crystal engineering. Clearly structured, it provides an overview of the...
Design of crystal-like aperiodic solids with selective ... - Nature
WEBFeb 4, 2016 · Moreover, crystal symmetry is central to mechanical properties such as piezoelectricity and ferroelasticity, and is clearly pivotal in determining phase transition behaviour.
[2401.13192] Generative Design of Crystal Structures by Point …
WEBJan 24, 2024 · Generative Design of Crystal Structures by Point Cloud Representations and Diffusion Model. Efficiently generating energetically stable crystal structures has long been a challenge in material design, primarily due to …
Design of New Inorganic Crystals with the Desired Composition …
WEBIn this work, we developed a model that can generate crystals with desired compositions based on a crystal diffusion variational autoencoder. We generated crystal structures for 14 compositions of three types of materials in different applications.
WEBIn this paper, we introduce a streamlined deep learning framework for crystal generation: Point Cloud Based Crystal Diffusion (PCCD). At the core of our approach is the utilization of a diffusion model as the foundational model, …
Inverse design of experimentally synthesizable crystal structures …
WEBMar 27, 2024 · Crystal structure prediction (CSP) drives the discovery and design of innovative materials.
Microscopic theory of hardness and design of novel superhard …
WEBJul 1, 2012 · Crystal design. 1. Introduction. In 1722, the French scientist R.A.F. de Réaumur coined the term hardness[1]. Since then, hardness has been used as one of the fundamental mechanical properties of materials. Hardness can be defined macroscopically as the ability of a material to resist being scratched or dented by another.
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