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

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Provided by Chalmers University of Technology

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Dataset information

Catalog
Chalmers University of Technology catalog
Country of origin
Sweden
Updated
2026.03.03 00:00
Created
2023.07.12
Available languages
English
Keywords
density functional theory, GPUMD, halide perovskites, Chalmers University of Technology, neuroevolution potential
Datasource
Official portal for European data link
Quality scoring

Dataset description

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.
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