Dynamic Vacancy Levels in CsPbCl3 Obey Equilibrium Defect Thermodynamics

Datasets and trained MACE models for V_Cl^0 and V_Cl^+1 in CsPbCl3, used in the publication ''Dynamic Vacancy Levels in CsPbCl3 Obey Equilibrium Defect Thermodynamics" (https://arxiv.org/abs/2508.14513). The data is provided as a compressed folder named "08_Data.tar.gz" which contains the following files: 01_0: train_pbe.xyz train_soc.xyz val_pbe.xyz val_soc.xyz MACE_model_stagetwo.model 02_+1 train_pbe.xyz train_soc.xyz val_pbe.xyz val_soc.xyz MACE_model_stagetwo.model train.sh: training script for MACE model e0s_pbe.json: json file with energies of isolated atoms (PBE level) e0s_soc.json: json file with energies of isolated atoms (HSE+SOC level) multihead.yaml: yaml file with the configuration for training a MACE multihead model