cff-version: 1.2.0
abstract: "Crystal structures obtained during the on-the-fly MLFF heating molecular dynamics simulations of the MAPbX3 (X=I,Br,Cl) hybrid perovskites of Bokdam et.al.<br>The automatically picked up reference structures set creates a minimal training database (containing total energies, forces, stress tensors and atomic coordinates) for machine-learning or classical force field development. It contains orthorhombic, tetragonal and cubic phase crystal structures.<br><i>Data related to paper: J. Phys. Chem. C</i> 2021, 125, 38, 21077–21086<a href="https://doi.org/10.1021/acs.jpcc.1c06835">https://doi.org/10.1021/acs.jpcc.1c06835</a><br>"
authors:
  - family-names: Bokdam
    given-names: Menno
title: "Minimalistic MAPbX3 database for force field training"
keywords:
version: 1
identifiers:
  - type: doi
    value: 10.4121/14710323.v1
license: CC BY-NC 4.0
date-released: 2021-06-25