.png){kind=icon}
返回
Adjusting the descriptor for a crystal structure search using Bayesian optimization
.png){kind=icon}
OA
AI
DOI：10.1103/PhysRevMaterials.4.033801.png)
.png){kind=icon}
.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
We perform a crystal structure search using Bayesian optimization and evaluate its efficiency with a varying parameter value in the descriptor. Applying the crystal structure search to crystalline silicon shows that the efficiency of the search depends heavily on the parameter value. We find that the efficiency is linked to the distribution of the descriptor. Therefore, we introduce an information measure of the distribution to estimate an appropriate parameter value for performing the crystal structure search efficiently. The measure can also be used to predetermine an appropriate parameter value. The validity of the measure is confirmed with its applications to silicon oxide and yttrium-cobalt alloy.
AI总结
对已上传原文的论文进行重点信息的提取，主要内容包括：简要概述、研究摘要、背景介绍、关键亮点、图文解析、展望与总结。
期刊
IF:
3.4
论文数:
5.2K
被引数:
1.7W
机构
引用论文
分享收藏Atom-centered symmetry functions for constructing high-dimensional neural network potentials以原子为中心的对称函数构造高维神经网络势
PREAI
分享收藏Crystal structure prediction using ab initio evolutionary techniques:: Principles and applications使用从头算进化技术预测晶体结构: 原理和应用
OAAI
OAAI分享收藏Properties of TaNx films as diffusion barriers in the thermally stable Cu/Si contact systemsTaNx 薄膜作为热稳定Cu/Si接触系统中扩散阻挡层的性质
PREAI
分享收藏Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set使用平面波基础集从头计算总能量的有效迭代方案.png)
PHYSICAL REVIEW B
PHYSICAL REVIEW BIF3.7
PREAI
分享收藏Ab initio derived augmented Tersoff potential for silicon oxynitride compounds and their interfaces with silicon (vol 73, 155329, 2006)PHYSICAL REVIEW BOAAI
PHYSICAL REVIEW BIF3.7
OAAI分享收藏
查看更多内容