Dataset supporting the paper "Vacancy migration in mixed halide perovskites" doi-10-5281-zenodo-20004400-0 https://doi.org/10.5281/zenodo.20004400 Swedish National Data Service Svensk nationell datatjänst Landing page Dataset supporting the paper "Vacancy migration in mixed halide perovskites" doi-10-5281-zenodo-20004400-0 https://doi.org/10.5281/zenodo.20004400 Deswal, Priyanka Fransson, Erik Gallant, Benjamin Kubicki, Dominik Wiktor, Julia Erhart, Paul Swedish National Data Service Svensk nationell datatjänst Landing page This record contains data that supports the paper "Vacancy migration in mixed halide perovskites". it includes nep.txt: The machine-learned interatomic potential based on the neuroevolution potential (NEP) framework constructed in this work. reference-structures.db: The density functional theory (DFT) calculations used for constructing the NEP model. The data is provided in the form of an ASE database (ase v3). Each record in the database represents a structure, including the atomic species, positions, forces, and total energy. It also includes the computational parameters used for computing the energy and forces. Access to data through an external actor. Data are freely accessible. Åtkomst till data via extern aktör. Data är fritt tillgängliga. openAccess