AX_2 Fluorite database for MLFF training underlying the publication: Predictive accuracy of on-the-fly Machine Leaning Force Fields for superionic diffusion kinetics in AX_2 Fluorites

<strong>AX_2 fluorite database for force field training containing six materials: CaF2, Li2O, PbF2, SrCl2, SrF2, BaF2. </strong>The dataset has been used (and could be used by you) to train Machine Learning Force Fields (MLFFs) to simulate the (onset of) superionic phase.<br>These structures have been selected with the on-the-fly Machine-Learning Force Fields method (as implemented in VASP 6.3 and higher) and described in this reference: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 800 to 2600 K and the corresponding coordinates, energies, forces and stresses are stored in the ML_AB file. 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><strong>Caution</strong>: There are 2 versions of the ML_AB databases included per fluorite:ML_AB_<strong>full</strong>: all data picked up by on-the-fly training, contains however ~20% molten structures with uncoverged DFT labels (ie. energies, forces, stress)ML_AB_<strong>filtered</strong>: a curated version of the data above, whereby all structures with lattice vectors deviating by more then 5% from the mean have been filtred out, cleaning up most of the unconverged labels. Files contain the *.out.* in the filename. <br><strong>FPdataviewer factsheets</strong>A high level overview of the ML_AB databases has been generated using the open-source FPdataViewer software (https://github.com/dynamicsolids/FPdataViewer). 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.