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 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) 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

本数据集收录了针对LaMnO3和SrRuO3开展的从头算（ab initio）数据（ML_ABN）集合，相关研究成果源自Jansen T.、Brocks G.、Bokdam M.发表于《物理评论B（Phys. Rev. B）》2023年的论文。上述结构通过VASP 6.3中实现的实时机器学习力场（on-the-fly Machine-Learning Force Fields）方法筛选得到，该方法的原始文献为Jinnouchi R.、Lahnsteiner J.、Karsai F.、Kresse G.、Bokdam M.于2019年发表在《物理评论快报（Phys. Rev. Lett.）》第122卷第225701页的《通过贝叶斯推理实时训练的机器学习力场模拟杂化钙钛矿的相变》一文。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：
- U取值为0、1、2和3.5 eV的反铁磁（AFM, Antiferromagnetic）构型LaMnO3；
- 初始铁磁（FM, Ferromagnetic）且非自旋极化构型、U=3.5 eV的LaMnO3；
- U、J取值为2、0.6 eV以及U=J=0 eV的铁磁（FM, Ferromagnetic）构型SrRuO3。