LaMnO3, SrRuO3 database for force field training underlying the publication: Phase transitions of correlated and magnetic compounds: Tuning U in On-The-fly machine learning force fields simulations

This data set contains the collection of ab initio data (ML_ABN) from calculations done on LaMnO3 and SrRuO3. From the paper: Jansen T., Brocks G., Bokdam M. Phys. Rev. B 2023<br>These structures have been selected with the on-the-fly Machine-Learning Force Fields method as implemented in VASP 6.3:Jinnouchi R., Lahnsteiner J., Karsai F., Kresse G., Bokdam M., "Phase transitions of hybrid perovskites simulated by machine-learning force fields trained on the fly with Bayesian inference", Phys. Rev. Lett. 122, 225701, (2019)<br>The data set is .zip file including the ML_ABN, INCAR, POSCAR, KPOINTS and ML_REG files for the following configurations:- LaMnO3 in the AFM configuration for U = 0,1,2 and 3.5 eV, - LaMnO3 with U = 3.5 eV for an intial FM and non-spin polzarized configuration. - SrRuO3 in FM configuration with U,J = 2, 0.6 eV and U = J = 0 eV<br><strong>FPdataviewer factsheets</strong>A high level overview of the ML_AB databases has been generated using the open-source FPdataViewer 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.

本数据集收录了基于LaMnO₃与SrRuO₃开展计算所得到的从头算（ab initio）数据（ML_ABN）集。相关研究出自论文：Jansen T., Brocks G., Bokdam M. Phys. Rev. B 2023<br>这些结构采用VASP 6.3中实现的动态机器学习力场方法选取，相关研究出自论文：Jinnouchi R., Lahnsteiner J., Karsai F., Kresse G., Bokdam M., "通过基于贝叶斯推理动态训练的机器学习力场模拟杂化钙钛矿的相变", Phys. Rev. Lett. 122, 225701, (2019)<br>本数据集为.zip压缩包，包含以下构型对应的ML_ABN、INCAR、POSCAR、KPOINTS及ML_REG文件：<br>- 取U=0、1、2、3.5 eV时的反铁磁（AFM）构型LaMnO₃<br>- 取U=3.5 eV、初始铁磁（FM）且非自旋极化构型的LaMnO₃<br>- 取U,J=2、0.6 eV以及U=J=0 eV时的铁磁（FM）构型SrRuO₃<br><strong>FPdataviewer 数据概览表</strong><br>本数据集的ML_AB数据库的高层级概览由开源软件FPdataViewer生成。每份PDF文件均包含数据库中存储的结构、能量与力的相关统计信息，可用于快速了解数据库内存储的数据概况。