Accelerating Catalytic Reaction Network Exploration via Local Fine-tuning with Universal Machine Learning Interatomic Potentials

This dataset supports the study "Accelerating Catalytic Reaction Network Exploration via Local Fine-tuning with Universal Machine Learning Interatomic Potentials" It includes the baseline machine-learning interatomic potential (MLIP) and its fine-tuned variants, all developed using the GemNet-OC framework. The provided data consists of individual catalytic system datasets and a consolidated ensemble, formatted as Atomic Simulation Environment (ASE) databases. The implementation of the LFT-CRN method and usage instructions are available at: https://github.com/h757062840/LFT-CRN.