Data and code for "Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations"
type: Dataset
distribution: Landing page for the dataset
description: This record contains data, scripts, and models associated with the publication "Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations". 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. Tools for analyzing tilt angles standardize-cell-orientation.pyConverts each frame in movie.xyz to the standardized cell setting and writes the resulting trajectory to movie-standardized.xyz. This is useful when working with triclinic cells. analyze-tilt-angles-for-orthorhombic-cells.pyAnalyzes the distribution of tilt angles for each frame in a trajectory. The analysis assumes that the B-B bonds are oriented along the Cartesian coordinate system either without further rotation or after a "simple" rotation of the entire cell. angle-analysis.ovitoOvito script that approximately implements the procedure used in analyze-tilt-angles-for-orthorhombic-cells.py.
modified: 2026-02-09T00:00:00Z
issued: 2025-05-31T00:00:00Z
publisher: Chalmers University of Technology
access rights: PUBLIC
qualified attribution: Attribution
  had role: principalInvestigator
  agent: Wiktor, Julia
    type: Agent
    account: https://orcid.org/0000-0003-3395-1104
    type: PrivateIndividual(s)
qualified attribution: Attribution
  had role: principalInvestigator
  agent: Fransson, Erik
    type: Agent
    account: https://orcid.org/0000-0001-5262-3339
    type: PrivateIndividual(s)
qualified attribution: Attribution
  had role: principalInvestigator
  agent: Kubicki, Dominik
    type: Agent
    account: https://orcid.org/0000-0002-9231-6779
    type: PrivateIndividual(s)
qualified attribution: Attribution
  had role: principalInvestigator
  agent: Erhart, Paul
    type: Agent
    account: https://orcid.org/0000-0002-2516-6061
    type: PrivateIndividual(s)
keyword: neuroevolution potential
keyword: tilt angles
keyword: GPUMD
keyword: density functional theory

Landing page for the dataset
type: Distribution
title: Landningssida för datasetet @sv
access URL: Data and code for "Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations"
availability: stable

Chalmers University of Technology
type: Agent
name: Chalmers tekniska högskola @sv
type: Academia-ScientificOrganisation
source: 040wg7k59