Chemical Bond-Based Representation of Materials
Chemical Bond-Based Representation of Materials
复制标题
基于化学键的材料表示
DOI：
--
复制
发表时间：
2017
期刊：
影响因子：
--
通讯作者：
D. H. Chi
中科院分区：
文献类型：
--
作者：
Van;LeBa Khiet;P. T. Lam;D. H. Chi
本文介绍了一种新的表示方法，主要是基于材料中原子之间的化学键。每个化学键及其周围的原子被认为是一个统一的单位或局部结构，预计将反映材料的性质的一部分。首先，将材料分离成局部结构;然后表示为矩阵，每个矩阵都是通过使用有关相应化学键的信息以及两个相关原子的轨道场矩阵来计算的。然后，利用统计学的观点，利用材料的所有局部结构。在实验中，新方法被应用到材料信息学应用，旨在预测原子化能量使用QM 7数据集。实验结果表明，在大多数情况下，新方法比两种最先进的表示方法更有效。
This paper introduces a new representation method that is mainly based on chemical bonds among atoms in materials. Each chemical bond and its surrounded atoms are considered as a unified unit or a local structure that is expected to reflect a part of materials' nature. First, a material is separated into local structures; and then represented as matrices, each of which is computed by using information about the corresponding chemical bond as well as orbital-field matrices of two related atoms. After that, all local structures of the material are utilized by using the statistics point of view. In the experiment, the new method was applied into a materials informatics application that aims at predicting atomization energies using QM7 data set. The results of the experiment show that the new method is more effective than two state-of-the-art representation methods in most of the cases.