This file is automatically generated. It contains the descriptions of each uploaded file as provided by the user.

• 00.raw_data.00.NEB_traj.tgz: NEB inputs and trajectory
• 00.raw_data.02.CLL.tgz: Active learning inputs for ai2-kit
• 00.raw_data.04.potentials.tgz: Machine learning potentials, training data sets, testing data sets, and testing results
• 00.raw_data.05.opes.tgz: OPES inputs, trajectory, and spin cubes for important structures.
• 00.raw_data.06.1ns-MD.tgz: Trajectories of normal MD
• 01.NEB.tgz: NEB profiles and NEB collective variables (Jupyter Notebook Figure S4 and S5).
• 02.potential_test.tgz: Fitting errors of machine learning potentials on training sets (Jupyter Notebook).
• 03.cutoff_test.tgz: Results of cutoff test for CP2K.
• 04.opes.tgz: Free-energy surfaces and convergence of OPES simulations (Jupyter Notebook Figure 2a,b, S6, and S7).
• 05.hole_transfer.tgz: Selecting important structures according to weights, determining order of hole transfer, and free-energy profiles (Jupyter Notebook Figure 2c,d, and 3).
• 06.PT.tgz: Free-energy surfaces of direct and indirect proton transfer (Jupyter Notebook Figure 4).
• 07.NormalMD.tgz: Water density profiles and radial distribution functions of bulk water (Jupyter Notebook Figure S3).
• 08.BiObond.tgz: Reweight of Bi-O bond lengths (Jupyter Notebook Figure S8).
• 09.CNofBi.tgz: Coordination numbers of surface Bi atoms (Jupyter Notebook Figure S1 and S2).
• 10.HB.tgz: Hydrogen-bond analysis for proton transfer reactions (Jupyter Notebook Figure S10).
• codes_for_reproduce.zip: The key python packages for running jupyter notebooks.
• README.txt: file description for all uploaded data