Mixed MAPbI_(3-x)Br_x database for force field training

Crystal structures obtained during the on-the-fly MLFF heating molecular dynamics simulations of the MAPbX3 (X=I,Br) and its mix MAPbI1.5Br1.5 hybrid perovskites of Fykouras 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. See the README file for details about the structure and the applied electronic structure method. <br> <em>Data related to paper: Fykouras K., Lahnsteiner J., Leopold N., Tinnemans P., Panzer F., de Wijs G. A. ,Bokdam M., Grueninger H., and Kentgens A., "Disorder to order: how halide mixing in MAPbI3-xBrx perovskites restricts MA dynamics" ....... (2023)</em>

搜集汇总

背景与挑战

背景概述

该数据集是一个用于力场训练的混合卤化物钙钛矿MAPbI_(3-x)Br_x数据库，包含通过分子动力学模拟获得的晶体结构数据，如总能量、力和原子坐标。它专为机器学习和经典力场开发设计，支持材料科学中的计算研究，适用于物理化学和凝聚态物理领域。