colabfit/doped_CsPbI3_energetics_test

掺杂CsPbI3能量测试数据集是一个用于研究Cd和Pb替代对无机铅卤化物钙钛矿CsPbI3结构稳定性影响的测试集。该数据集包含了在室温下经历直接到间接带隙相变的CsPbI3的配置，这些配置含有低水平的Cd和Zn，用于训练GNN模型以预测具有更高替代水平的结构的能量学。数据集中的额外细节存储在以dataset_为前缀的列中。

The doped CsPbI3 energetics test dataset is a test set created to explore the effect of Cd and Pb substitutions on the structural stability of the inorganic lead halide perovskite CsPbI3. The dataset contains configurations of CsPbI3 that undergo a direct to indirect band-gap phase transition at room temperature, 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. Additional details are stored in columns prepended with dataset_.