Data and code for "Revealing the free energy landscape of halide perovskites: Metastability and transition characters in CsPbBr3 and MAPbI3"
type: 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.
conditions of access: http://publications.europa.eu/resource/authority/access-right/PUBLIC
conditions of access: info:eu-repo/semantics/openAccess
creative work status: completed
  type: DefinedTerm
  in defined term set: http://publications.europa.eu/resource/authority/dataset-status
  term code: COMPLETED
creator: Fransson, Erik
creator: Rahm, J. Magnus
creator: Wiktor, Julia
creator: Erhart, Paul
date modified: 2026-03-03
date published: 2023-07-12
is part of: https://zenodo.org/communities/materialsmodeling/
keywords: Physical Sciences
  type: DefinedTerm
  term code: 103
keywords: neuroevolution potential
keywords: GPUMD
keywords: halide perovskites
keywords: density functional theory
license: https://creativecommons.org/licenses/by/4.0/
publisher: Chalmers University of Technology
version: 0

PropertyValue
property ID: DOI
value: 10.5281/zenodo.8309963

PropertyValue
property ID: URL
value: https://zenodo.org/records/8309963

PropertyValue
property ID: oai
value: oai:zenodo.org:8309963

Fransson, Erik
type: Person
affiliation: Chalmers University of Technology
family name: Fransson
given name: Erik

Chalmers University of Technology
type: Organization

Rahm, J. Magnus
type: Person
affiliation: Chalmers University of Technology
family name: Rahm
given name: J. Magnus

Wiktor, Julia
type: Person
affiliation: Chalmers University of Technology
family name: Wiktor
given name: Julia

Erhart, Paul
type: Person
affiliation: Chalmers University of Technology
family name: Erhart
given name: Paul