Thermal Stabilization of Defect Charge States and Finite-Temperature Charge Transition Levels

This Zenodo record provides training datasets and model files for CsSnBr₃, LiF, and MgO. For each material, we include an SQL database of atomic structures with reference data obtained from density functional theory (DFT) calculations. The VASP (Vienna Ab initio Simulation Package) INCAR files used to generate these reference data are also provided. The databases can be read with the Atomic Simulation Environment (ASE). These datasets were used to train the machine-learned interatomic potentials reported in the associated paper. For each material, we provide all potential models used in the study: the standard model(s) as well as variants trained with modified charge labels. The charge labels used in the standard models are: I: +2 N: +1 Pb: 0 (neutral) C: −1