检索结果-南通市图书馆

Performant implementation of the atomic cluster expansion(PACE)and application to copper and silicon

npj Computational Materials 2021年第1期7卷 878-889页

作者： Yury Lysogorskiy Cas van der Oord Anton Bochkarev Sarath Menon Matteo Rinaldi thomas hammerschmidt Matous Mrovec Aidan Thompson Gábor Csányi Christoph Ortner Ralf Drautz ICAMS Ruhr-Universität BochumBochumGermany Engineering Laboratory University of CambridgeCambridgeUK Center for Computing Research Sandia National LaboratoriesAlbuquerqueNMUSA Department of Mathematics University of British ColumbiaVancouverBCCanada

The atomic cluster expansion is a general polynomial expansion of the atomic energy in multi-atom basis *** we implement the atomic cluster expansion in the performant C++code PACE that is suitable for use in large-scale atomistic *** briefly review the atomic cluster expansion and give detailed expressions for energies and forces as well as efficient algorithms for their *** demonstrate that the atomic cluster expansion as implemented in PACE shifts a previously established Pareto front for machine learning interatomic potentials toward faster and more accurate ***,general purpose parameterizations are presented for copper and silicon and evaluated in *** show that the Cu and Si potentials significantly improve on the best available potentials for highly accurate large-scale atomistic simulations.

关键词： functions expansion cluster

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

Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition

引用

npj Computational Materials 2019年第1期5卷 150-160页

作者： Christopher Sutton Luca M.Ghiringhelli Takenori Yamamoto Yury Lysogorskiy Lars Blumenthal thomas hammerschmidt Jacek R.Golebiowski Xiangyue Liu Angelo Ziletti Matthias Scheffler Fritz Haber Institute of the Max Planck Society BerlinGermany Research Institute for Mathematical and Computational Sciences(RIMCS) YokohamaJapan ICAMS Ruhr-Universität BochumBochumGermany EPSRC Centre for Doctoral Training on Theory and Simulation of Materials Department of PhysicsImperial College LondonLondonUK thomas Young Centre for Theory and Simulation of Materials Department of MaterialsImperial College LondonLondonUK

A public data-analytics competition was organized by the Novel Materials Discovery(NOMAD)Centre of Excellence and hosted by the online platform Kaggle by using a dataset of 3,000(Al_(x)GayIn_(1-x-y))_(2)O_(3) *** aim was to identify the best machinelearning(ML)model for the prediction of two key physical properties that are relevant for optoelectronic applications:the electronic bandgap energy and the crystalline formation ***,we present a summary of the top-three ranked ML *** first-place solution was based on a crystal-graph representation that is novel for the ML of properties of *** second-place model combined many candidate descriptors from a set of compositional,atomic-environment-based,and average structural properties with the light gradient-boosting machine regression *** third-place model employed the smooth overlap of atomic position representation with a neural *** Pearson correlation among the prediction errors of nine ML models(obtained by combining the top-three ranked representations with all three employed regression models)was examined by using the Pearson correlation to gain insight into whether the representation or the regression model determines the overall model *** relatively decorrelated models(based on the Pearson correlation)leads to an even higher prediction accuracy.

关键词： energy prediction overlap

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：