Theoretical Priors and Processed Band Data for Automated ARPES Reconstruction of RbTi3Bi5 and Au111

This dataset contains the theoretical results and pre-processed band structures for the kagome-lattice compound RbTi3Bi5, supporting the automated band reconstruction framework described in our study. The repository is organized into two primary components: Theoretical Priors: Raw eigenvalues and band structures obtained via first-principles Density Functional Theory (DFT) calculations. These results characterize the intrinsic electronic structure of RbTi3Bi5 and serve as the physical ground truth for experimental alignment. Processed Datasets: Theoretically derived bands that have undergone coordinate transformation and momentum scaling. These datasets are specifically formatted for direct integration into the Band Structure Fidelity Index (BSFI) and the Markov Random Field (MRF) optimization model. Usage Note: These data allow researchers to reproduce the energy-momentum alignment and the subsequent band extraction process for \ce{RbTi3Bi5} ARPES spectra. Users can leverage these priors to test different reconstruction hyperparameters or apply similar physics-informed algorithms to related kagome systems.本数据集包含笼目晶格（kagome-lattice）化合物RbTi₃Bi₅的理论计算结果与预处理后能带结构，可支撑本研究中提出的自动化能带重构框架。 本数据集仓库分为两个核心部分： 理论先验信息：通过第一性原理密度泛函理论（DFT）计算得到的原始本征值与能带结构。该结果表征了RbTi₃Bi₅的本征电子结构，可作为实验校准的物理基准真值。 预处理数据集：经坐标变换与动量缩放处理的理论衍生能带。本数据集经过专门格式化，可直接集成至能带结构保真度指数（BSFI）与马尔可夫随机场（MRF）优化模型中。 使用说明：本数据集可支持研究人员复现RbTi₃Bi₅的角分辨光电子能谱（ARPES）的能量-动量校准及后续能带提取流程。使用者可借助该先验信息测试不同的重构超参数，或将此类物理信息引导的算法应用于相关笼目晶格体系。