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Stratified construction of neural network based interatomic models for multicomponent materials

机译:基于神经网络的原子间模型的分层构造   多组分材料

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摘要

Recent application of neural networks (NNs) to modeling interatomicinteractions has shown the learning machines' encouragingly accurateperformance for select elemental and multicomponent systems. In this study, weexplore the possibility of building a library of NN-based models by introducinga hierarchical NN training. In such a stratified procedure NNs formulticomponent systems are obtained by sequential training from the bottom up:first unaries, then binaries, and so on. Advantages of constructing NN setswith shared parameters include acceleration of the training process and intactdescription of the constituent systems. We use an automated generation ofdiverse structure sets for NN training on density functional theory-levelreference energies. In the test case of Cu, Pd, Ag, Cu-Pd, Cu-Ag, Pd-Ag, andCu-Pd-Ag systems, NNs trained in the traditional and stratified fashions arefound to have essentially identical accuracy for defect energies, phonondispersions, formation energies, etc. The models' robustness is furtherillustrated via unconstrained evolutionary structure searches in which the NNis used for the local optimization of crystal unit cells.
机译:神经网络(NNs)在原子间相互作用建模中的最新应用表明,对于选定的元素和多组分系统,学习机具有令人鼓舞的精确性能。在这项研究中,我们探索了通过引入分层NN训练来构建基于NN的模型库的可能性。在这样的分层过程中,通过从下到上的顺序训练获得用于多组件系统的NN:首先是一元,然后是二元,依此类推。构造具有共享参数的NN集的优点包括训练过程的加速和组成系统的完整描述。我们使用多样化结构集的自动生成进行密度泛函理论级参考能量的NN训练。在Cu,Pd,Ag,Cu-Pd,Cu-Ag,Pd-Ag和Cu-Pd-Ag系统的测试案例中,发现以传统方式和分层方式训练的神经网络在缺陷能量,声子扩散,通过无约束的进化结构搜索进一步说明了模型的鲁棒性,其中将NN用于晶体晶胞的局部优化。

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