Trained Moment Tensor Potentials (MTPs) for Sr3V2O8\mathrm{Sr_3V_2O_8}Sr3V2O8 and Ba7Nb4MoO20\mathrm{Ba_7Nb_4MoO_{20}}Ba7Nb4MoO20
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This dataset contains machine-learned interatomic potentials trained using the MTP framework for modeling oxide-ion and proton transport in Sr3V2O8\mathrm{Sr_3V_2O_8}Sr3V2O8 and Ba7Nb4MoO20\mathrm{Ba_7Nb_4MoO_{20}}Ba7Nb4MoO20. The potentials were fitted to DFT data and are suitable for use in molecular dynamics simulations via MLIP or LAMMPS. A README is included with usage instructions and training details.
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2025-07-12



