2. Since we cannot guarantee that the ground-state electronic configuration is achieved, we must design some system to aggregate the results of multiple defect calculations. This allows the user to perform defect simulations in an HT manner to obtain an initial database of defect properties but also allows users to update the atomic and electronic optimization if lower-energy configurations are found. The composable nature of our workflows and the variety of DFT and MLIPs Calculators supported by atomate2 allows us to thoroughly address (1). Addressing ( ) is more challenging, since there is no one-to-one correspondence between the isolated defect you are trying to simulate and the defect supercell used to perform the calculation. There are multiple valid choices for the defect supercell, but they all represent the same isolated defect. To address (2), a structure-based defect object defined using only the unit cell of the host material has been developed, providing a supercell-independent representation of the defect. This defect object is used as the primary input of the workflow and is also stored alongside each charged-defect supercell calculation to facilitate aggregation of the results from multiple runs of the same defect charge state.