Minimalistic MAPbX3 database for force field training
datasetposted on 25.06.2021, 11:58 authored by Menno BokdamMenno Bokdam
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.
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.
Data related to paper: J. Phys. Chem. C 2021, 125, 38, 21077–21086