TY - DATA
T1 - Minimalistic MAPbX3 database for force field training
PY - 2021/06/25
AU - Menno Bokdam
UR - https://data.4tu.nl/articles/dataset/Minimalistic_MAPbX3_database_for_force_field_training/14710323/1
DO - 10.4121/14710323.v1
KW - Machine Learning Force Fields
KW - crystal structure databases
KW - hybrid perovskites
KW - MAPbI3
KW - MAPbBr3
KW - MAPbCl3
N2 - 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>
ER -