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.

Related Organizations

Chalmers University of Technology
Sweden

Keywords

neuroevolution potential, GPUMD, halide perovskites, density functional theory

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