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Machine learning interatomic potentials for sulfur vacancy dynamics in single sheet MoS2
This dataset contains two types of machine learning interatomic potentials (MLIPs) that have been trained to accurately describe the dynamics of sulfur vacancies in single sheet 2H-molybdenum disulfide (MoS2): (i) A graph neural network (GNN) that was fine-tuned for MoS2 starting with the MACE MP-0 foundation…