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

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 (https://gpumd.org) . The calorine package (https://calorine.materialsmodeling.org) 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.

Resources

Name Format Description Link
0 http://data.europa.eu/88u/dataset/https-doi-org-10-5281-zenodo-8309963

Tags

  • neuroevolution-potential
  • density-functional-theory
  • gpumd
  • chalmers-university-of-technology
  • halide-perovskites

Topics

Categories