(Cs/FA)B(Cl/Br/I)3 Hybrid Perovskite Alloy DFT Datasets and MACE Models

This upload contains density functional theory (DFT) data of two quaternary perovskite alloy systems (Cs/FA)Pb(Br/I)3 and (Cs/FA)Sn(Br/I)3, where FA is formamidinium. The data was used for fitting and testing MACE interatomic potentials which are also included. There are eight files in total: csfapbbri_train.xyz and csfapbbri_train.xyz: The training data for MACE model fitting. Both datasets consists of 1000 single-point calculations and 1000 relaxation snapshots generated through active learning. The data contains 2x2x2 perovskite supercell structures from four different lattice types: Pm-3m, P4/mbm, I4/mcm, and Pnma. csfapbbri_test.xyz and csfapbbri_test.xyz: The test data for the MACE models. Both datasets contain 200 DFT caluclations that that are similar to the single-point calculations in the training sets. mace_csfapbbri_al_5_1_stagetwo.model and mace_csfasnbri_al_5_0_stagetwo.model: The fitted MACE models for (Cs/FA)Pb(Br/I)3 and (Cs/FA)Sn(Br/I)3, respectively. mace_csfapbbri_al_5_1.log and mace_csfasnbri_al_5_0.log: The fitting logs for the two MACE models.