Models and data supporting the paper "A Morphotropic Phase Boundary in MA(1-x)FA(x)PbI3: Linking Structure, Dynamics, and Electronic Properties"
type: Dataset
distribution: Landing page for the dataset
description: This record contains a database of atomic structures for the MA(1-x)FA(x)PbI3 system with reference data from density functional theory calculations (reference-structures.db) that was used for training the machine-learned interatomic potential model described and used in the associated publication. The database is in SQL format and is accessible via the database module of the atomic simulation environment. The record furthermore contains the neuroevolution potential model (nep.txt) that was used for the production runs in the associated publication along with five models (nep-split*.txt) that were trained on different (random 90-10) splits of the reference data. The latter can be used as an ensemble model to assess the uncertainty of predictions. Finally, there is a short Python script (demo.py) that demonstrates how the database can be accessed and the model used. This script has been tested on Python 3.12.3 using ase version 3.23.1b1 and calorine version 3.0.
modified: 2026-03-03T00:00:00Z
issued: 2025-04-11T00:00:00Z
publisher: Chalmers University of Technology
access rights: PUBLIC
qualified attribution: Attribution
  had role: principalInvestigator
  agent: Hainer, Tobias
    type: Agent
    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: Dutta, Sangita
    type: Agent
    type: PrivateIndividual(s)
qualified attribution: Attribution
  had role: principalInvestigator
  agent: Wikor, Julia
    type: Agent
    account: https://orcid.org/0000-0003-3395-1104
    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: Machine learned interatomic potential
keyword: Molecular Dynamics Simulation
keyword: Halide perovskites
keyword: Density Functional Theory
keyword: Atomic scale simulation
keyword: Morphotropic phase boundary

Landing page for the dataset
type: Distribution
title: Landningssida för datasetet @sv
access URL: Models and data supporting the paper "A Morphotropic Phase Boundary in MA(1-x)FA(x)PbI3: Linking Structure, Dynamics, and Electronic Properties"
availability: stable

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