Data and code for "Phase transitions in inorganic halide perovskites from machine learning potentials: The impact of size, rate, and the underlying exchange-correlation functional"
type: Dataset
description: This record contains databases with data from density functional theory calculations used for training a series of neuroevolution potentials (NEPs), which are also included here. Information is also included for how to access the databases and run the NEP models. Databases The *.db files are databases with the results from density functional theory (DFT) calculations. These are sqlite databases in ase format, see here for more information. The demo-database-access.py script illustrates the most basic access. Models The neuroevolution potential (NEP) models described in the publication can be found in the nep-*.txt files. They can be used in conjunction with the GPUMD package. The calorine package provides a Python interface to GPUMD. Primitive structures Several primitive structures in extended xyz format can be found in the *.xyz files. These structures have been relaxed using the NEP models included here. The demo-for-using-structures-and-models.py script illustrates how to access the structures and models.
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: Wiktor, Julia
creator: Erhart, Paul
date modified: 2026-03-03
date published: 2023-06-07
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.8014365

PropertyValue
property ID: URL
value: https://zenodo.org/records/8014365

PropertyValue
property ID: oai
value: oai:zenodo.org:8014365

Fransson, Erik
type: Person
affiliation: 0000-0001-5262-3339
family name: Fransson
given name: Erik

Wiktor, Julia
type: Person
affiliation: 0000-0001-5262-3339
family name: Wiktor
given name: Julia

Erhart, Paul
type: Person
family name: Erhart
given name: Paul

Chalmers University of Technology
type: Organization