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
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)
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.
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.
The data set is includes the ML_AB, ML_FF files for the following configurations:
Eventhough the DFT energy does not depend on the atomic mass, the structural phase space sampled during on-the-fly training can be different.
FPdataviewer factsheets
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.