doped CsPbI3 energetics train validate

The training + validation set from the doped CsPbI3 energetics dataset. This dataset was created to explore the effect of Cd and Pb substitutions on the structural stability of inorganic lead halide perovskite CsPbI3. CsPbI3 undergoes a direct to indirect band-gap phase transition at room temperature. The dataset contains configurations of CsPbI3 with low levels of Cd and Zn, which were used to train a GNN model to predict the energetics of structures with higher levels of substitutions.

本数据集包含训练集与验证集，源自掺杂的 CsPbI3 能量学数据集。该数据集旨在研究镉（Cd）和铅（Pb）替代对无机铅卤化物钙钛矿 CsPbI3 结构稳定性的影响。CsPbI3 在室温下发生直接至间接带隙的相变。数据集涵盖了低含量 Cd 和 Zn 的 CsPbI3 配置，这些配置被用于训练一个图神经网络（GNN）模型，以预测更高替代水平的结构能量学。