# Dataset -- Reweighting Free Energies ## Folder Contents ### `zeolite_structure/`CIF file of the studied system: Li⁺ ion in a water-solvated zeolite framework (1 Al, 1 Li, 55 H₂O, 601 atoms total). ### `umbrella_sampling_data/`Output data from umbrella sampling (US) simulations used to construct the PMFs directly:- MACE-MATPES US simulation log files (54 umbrella windows, z = −6.61 to 6.64 Å)- Pre-computed PMF from MACE-MP0 umbrella sampling (`pmf_april9_umb_mace-mp0.npz`) ### `data_540000_frames/`Processed frames used for free energy reweighting (10,000 downsampled frames × 54 windows = 540,000 frames total). Contains per-MLIP subdirectories with source and target potential energies, for 7 target MLIPs:- MACE-MATPES, MACE-MP0-D3, MACE-MPA, MACE-finetuned, UMA, ORB, PET-MAD ### `data_parity_plots/`DFT and MLIP energies and forces for 1,100 structures used in the parity plots (8 MLIPs vs DFT PBE+D3 reference). POSCAR files for the DFT calculations are provided in `dft_li.zip`. ### `MACE-finetuned/`The finetuned MLIP developed in this work, along with the training data used. ### `MBAR_weights/`The MACE-MP0 unbiased MBAR weights obtained for the 540,000 downsampled frames