CsPbBr_3 database for force field training underlying the publication: Tuning Einstein Oscillator Frequencies of Cation Rattlers: A Molecular Dynamics Study of the Lattice Thermal Conductivity of CsPbBr3

CsPbBr_3 database for force field training underlying the publication: Tuning Einstein Oscillator Frequencies of Cation Rattlers: A Molecular Dynamics Study of the Lattice Thermal Conductivity of CsPbBr3<br>These structures have been selected with the on-the-fly Machine-Learning Force Fields method as implemented in VASP 6.3 and higher: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 structures have been automatically selected during a heating run from 50 to 500 K and the corresponding coordinates, energies, forces and stresses are stored in the ML_AB file. The ML force field generated by regression as implemented in VASP is stored in ML_FF. This file is readable for VASP 6.3 and higher.<br>The ML_AB file can be used to generate new force fields with the method of the users preference. The open-source FPdataViewer software can be used to read-in the ML_AB file. It also contains a connection to the Atomic Simulation Environment with which descriptors can be generated.<br>The data set is includes the ML_AB, ML_FF files for the following configurations:CsPbBr3 with light Cs masses (m=m_Cs/10)CsPbBr3 with normal Cs masses (m=m_Cs)CsPbBr3 with heavy Cs masses (m=m_Cs*10)Eventhough the DFT energy does not depend on the atomic mass, the structural phase space sampled during on-the-fly training can be different.<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.<br><br><br>

本数据集为关联下述发表论文的、用于力场训练的CsPbBr₃数据集：《调控阳离子振子的爱因斯坦频率——CsPbBr₃晶格热导率的分子动力学研究》

这些结构通过VASP 6.3及更高版本中实现的动态机器学习力场（on-the-fly Machine-Learning Force Fields）方法选取，参考文献为：Jinnouchi R.、Lahnsteiner J.、Karsai F.、Kresse G.、Bokdam M.，《基于贝叶斯推断动态训练的机器学习力场模拟杂化钙钛矿的相变》，《物理评论快报（Phys. Rev. Lett.）》122, 225701 (2019)

这些结构是在50 K至500 K的升温动力学模拟中自动选取的，对应的坐标、能量、力与应力均存储于ML_AB文件中。通过VASP中实现的回归算法生成的机器学习力场存储于ML_FF文件，该文件可在VASP 6.3及更高版本中读取。

ML_AB文件可用于根据用户偏好的方法生成新的力场。开源FPdataViewer软件可用于读取ML_AB文件，其还集成了与原子模拟环境（Atomic Simulation Environment）的接口，可用于生成描述符。

本数据集包含以下三种构型对应的ML_AB、ML_FF文件：
1. 轻铯质量CsPbBr₃（m = m_Cs/10）
2. 常规铯质量CsPbBr₃（m = m_Cs）
3. 重铯质量CsPbBr₃（m = m_Cs×10）
尽管密度泛函理论（DFT, Density Functional Theory）的能量与原子质量无关，但动态训练过程中采样的结构相空间可能存在差异。

**FPdataViewer数据概览表**
使用开源FPdataViewer软件生成了ML_AB数据库的高层级概览。每个PDF文件均包含与数据库中存储的结构、能量及力相关的统计信息，可用于快速了解数据库内存储的数据。