Minimalistic MAPbX3 database for force field training

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, 21077–21086https://doi.org/10.1021/acs.jpcc.1c06835<br>

本数据集收录了Bokdam等人针对MAPbX3（X=I、Br、Cl）杂化钙钛矿开展的实时机器学习力场（MLFF）加热分子动力学模拟过程中得到的晶体结构。<br>该自动选取的参考结构集可构建一个小型训练数据库，其中包含总能量、原子受力、应力张量与原子坐标，可用于机器学习力场或经典力场的开发。数据集涵盖正交晶相、四方晶相与立方晶相的晶体结构。<br><i>关联论文：J. Phys. Chem. C</i> 2021, 125, 38, 21077–21086 https://doi.org/10.1021/acs.jpcc.1c06835