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><br><strong><em>FPdataviewer factsheets</em></strong><em>A high level overview of the three databases has been generated using the open-source </em><em>FPdataViewer </em><em>software. Each pdf file contains statistics related to the structures, energies and forces stored in the databases. The factsheet can be used to get a quick overview of the data stored in the database.</em>

本数据集收录Fykouras团队针对MAPbX3（X=I、Br）及其混合相MAPbI1.5Br1.5杂化钙钛矿（hybrid perovskites）开展的在线机器学习力场（on-the-fly MLFF）加热分子动力学模拟所得到的晶体结构。自动筛选得到的参考结构集可构建小型训练数据库，内含总能量、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。有关数据集的结构与所采用的电子结构计算方法，详见配套README文件。
*本数据集关联学术论文：Fykouras K.、Lahnsteiner J.、Leopold N.、Tinnemans P.、Panzer F.、de Wijs G. A.、Bokdam M.、Grueninger H. 与 Kentgens A.，题为《无序到有序：MAPbI3-xBrx钙钛矿中的卤化物混合如何限制MA分子动力学》……(2023)*
***FPdataviewer 数据概览表（FPdataviewer factsheets）***
已通过开源FPdataViewer软件生成本次涉及的三个数据库的高层次总览。每份PDF文件均包含数据库中存储的结构、能量与原子受力相关的统计信息，可用于快速了解数据库内的数据概况。