Systematic Fine-Tuning of MACE Interatomic Potentials for Catalysis

This is a dataset of the study "Fine-tuning Analysis of MACE Machine-learned Interatomic Potentials for Catalytic Reactions", currectnly availabe in arXiv as arXiv:2605.09394 mh_fine_tune.zip : Includes the 30K selected replay dataset from OMAT and 6 different version of the fine-tuned MLIPs from_scratch.zip : Includes all the from-scratch MLIPs dataset.zip : Includes all the datasets that were used for the training of the MLIP screening.zip : Includes the adsorptioni energytask for 90,781 configurations