Training datasets, models, and script for "Phase Stability and Transformations in Lead Mixed Halide Perovskites from Machine Learning Force Fields"

The training datasets are generated from VASP on-the-fly MD simulations; the detailed methodology can be found in the associated manuscript. The models are trained with the MACE potential with the script included.本训练数据集通过维也纳从头算模拟软件包（VASP）的实时分子动力学（on-the-fly MD）模拟生成，详细研究方法可参见关联研究手稿。模型采用随附脚本基于MACE势函数完成训练。