Data and code for "Revealing the free energy landscape of halide perovskites: Metastability and transition characters in CsPbBr3 and MAPbI3"

This record contains a neuroevolution potential (NEP) model (nep-MAPI-SCAN.txt ) for MAPbI3 used in the linked publication. The model can be used in conjunction with the GPUMD package. The calorine package provides a Python interface to GPUMD. Several primitive structures in extended xyz format can be found in the *.xyz files. These structures have been relaxed using the NEP model included here. The demo-for-using-structures-and-model.py script illustrates how to access the structures and model.本数据集包含适用于关联出版物中甲胺铅碘（MAPbI3）的神经进化势（neuroevolution potential, NEP）模型，模型文件为nep-MAPI-SCAN.txt。该模型可与GPUMD软件包配合使用，calorine软件包为GPUMD提供了Python接口。 *.xyz文件中包含多个扩展xyz格式（extended xyz format）的原始结构，这些结构已通过本数据集附带的NEP模型完成结构弛豫。名为demo-for-using-structures-and-model.py的示例脚本演示了如何调用该结构与模型。