The density of states (DOS) is a spectral property of materials, which provides fundamental insights on various characteristics of materials. In this paper, we propose a model to predict the DOS by reflecting the nature of DOS: DOS determines the general distribution of states as a function of energy. Specifically, we integrate the heterogeneous information obtained from the crystal structure and the energies via multi-modal transformer, thereby modeling the complex relationships between the atoms in the crystal structure, and various energy levels. Extensive experiments on two types of DOS, i.e., Phonon DOS and Electron DOS, with various real-world scenarios demonstrate the superiority of DOSTransformer. The source code for DOSTransformer is available at https://github.com/HeewoongNoh/DOSTransformer.

翻译：态密度是材料的一种谱学性质，能够揭示材料的多种基本特性。本文提出一种通过反映态密度本质特征来预测态密度的模型：态密度决定了状态作为能量函数的总体分布。具体而言，我们通过多模态Transformer整合从晶体结构获得的异质信息和能量信息，从而建模晶体结构中原子与不同能级之间的复杂关系。针对两种态密度类型（即声子态密度和电子态密度），在多种实际场景下进行的大量实验证明了DOSTransformer的优越性。DOSTransformer的源代码可在https://github.com/HeewoongNoh/DOSTransformer获取。