colabfit/doped_CsPbI3_energetics_train_validate
收藏Hugging Face2025-04-01 更新2025-04-12 收录
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https://hf-mirror.com/datasets/colabfit/doped_CsPbI3_energetics_train_validate
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资源简介：
doped CsPbI3 energetics train validate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结构稳定性影响的训练和验证集。该数据集包含低水平Cd和Zn的CsPbI3配置，用于训练一个图神经网络模型来预测高替代水平结构的能量学。数据集中的额外详细信息存储在以dataset_为前缀的列中。
The doped CsPbI3 energetics train validate dataset is a training and validation set created to explore the effect of Cd and Pb substitutions on the structural stability of inorganic lead halide perovskite CsPbI3. 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. Additional details are stored in columns prepended with dataset_.
提供机构：
colabfit
