%0 Generic
%A Bokdam, Menno
%D 2021
%T Minimalistic MAPbX3 database for force field training
%U https://data.4tu.nl/articles/dataset/Minimalistic_MAPbX3_database_for_force_field_training/14710323/1
%R 10.4121/14710323.v1
%K Machine Learning Force Fields
%K crystal structure databases
%K hybrid perovskites
%K MAPbI3
%K MAPbBr3
%K MAPbCl3
%X <div>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.</div><div><br></div><div>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.</div><div><br></div><div><i>Data related to paper: J. Phys. Chem. C</i> 2021, 125, 38, 21077–21086</div><div><a href="https://doi.org/10.1021/acs.jpcc.1c06835">https://doi.org/10.1021/acs.jpcc.1c06835</a></div><br>
%I 4TU.ResearchData