检索结果-南通市图书馆

Perovskite synthesizability using graph neural networks

npj Computational Materials 2022年第1期8卷 697-704页

作者： Geun Ho Gu Jidon Jang juhwan noh Aron Walsh Yousung Jung Department of Chemical and Biomolecular Engineering(BK21 four) KAIST291 Daehak-ro 34141Daejeon305-335South Korea School of Energy Technology Korea Institute of Energy Technology200 Hyuksin-roNaju58330South Korea Department of Materials Imperial College LondonLondonSW72AZUK Department of Materials Science and Engineering Yonsei UniversitySeoul03722South Korea

Perovskite is an important material type in geophysics and for technologically important ***,the number of synthetic perovskites remains relatively *** accelerate the high-throughput discovery of perovskites,we propose a graph neural network model to assess their *** trained model shows a promising 0.957 out-of-sample true positive rate,significantly improving over empirical rule-based *** validation is established by demonstrating that a significant portion of the virtual crystals that are predicted to be synthesizable have already been indeed synthesized in literature,and those with the lowest synthesizability scores have not been *** previous empirical strategies are mainly applicable to metal oxides,our model is general and capable of predicting the synthesizability across all classes of perovskites,including chalcogenide,halide,and hydride perovskites,as well as *** apply the method to identify synthesizable perovskite candidates for two potential applications,the Li-rich ion conductors and metal halide optical materials that can be tested experimentally.

关键词： methods. perovskite halide

来源：

维普期刊数据库评论

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

A structure translation model for crystal compounds

引用

npj Computational Materials 2023年第1期9卷 875-883页

作者： Sungwon Kim juhwan noh Taewon Jin Jaewan Lee Yousung Jung Department of Chemical and Biomolecular Engineering KAIST291 Daehak-roDaejeon 34141South Korea School of Chemical and Biological Engineering Seoul National University1Gwanak-roGwanak-guSeoul 08826South Korea

High-throughput virtual screening for crystals aims to discover new materials by evaluating the property of every virtual candidate in the database *** this process,the major computational bottleneck is the costly structural relaxation of each hypothetical material on the large-scale dataset using density functional theory(DFT)***,we present a generative domain translation framework that maps the unrelaxed structural domains to the relaxed domains,enabling data-driven structural *** model predicts the materials formation energy with a small mean absolute error without DFT relaxations,and furthermore can produce the atomic coordinates consistent with the DFT relaxed *** utility of the proposed concept is not restricted to the structural domains,and we expect that it can be extended to translate the domain of easy-to-compute properties into the domain of more difficult properties.

关键词： translation translate relaxed

来源：

维普期刊数据库评论

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

欢迎您,

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

在线全文

在线全文

请选择保存的检索档案：

请选择收藏分类：

通借通还

欢迎您,

建议与咨询 留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

在线全文

在线全文

请选择保存的检索档案： 新增检索档案 确定 取消

请选择收藏分类： 新增自定义分类 确定 取消

通借通还

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

请选择保存的检索档案：

请选择收藏分类：