This record contains following archive files in tar.gz (tgz) format.
Please untar with command `tar -zxvf <archive>.tgz` where `<archive>` is the name of a tgz file.

1. 00.raw_data.00.NEB_traj.tgz 
    inputs of cp2k NEB calculation and spin cubes.

2. 00.raw_data.02.CLL.tgz      
    inputs of ai2-kit for collecting data set through active learning workflow.

3. 00.raw_data.04.potentials.tgz 
    This includes four archive files
    1. MLPs.tgz include four trained machine learning potentials used in this work
    2. all_data_set.tgz is the training data sets in DeePMD-kit format.
    3. dptest.tgz is the testing results on testing data sets.
    4. test_sets.tgz is the testing data set in DeePMD-kit format.

4. 00.raw_data.05.opes.tgz
    This includes four subfolders: opes_pot0, opes_pot1, opes_pot2, and opes_pot3.
    Each subfolder includes one 30-nanosecond trajectory of one OPES simulation by one machine learning potential in the bak_traj folder and free-energy surfaces in the fes folder.
    In particular, opes_pot0 also includes the validation folder storing spin cubes of the important structures selected for determining the position of electron transfer.
    Note that the important structures correponds to the testing data sets in 00.raw_data.04.potentials.tgz

5. 00.raw_data.06.1ns-MD
    This includes four subfolders: pot_0, pot_1, pot_2, and pot_3.
    Each subfolder includes one 1-nanosecond trajectory of one unbiased MD simulation where the hole is scattering in BiVO4 bulk.

6. 01.NEB.tgz
    Jupyter notebook for plotting NEB energy profile and evolution of collective variables. data are provided.

7. 02.potential_test.tgz
    Jupyter notebook for calculating the root-mean-squared error of energies and forces. data are provided.

8. 03.cutoff_test.tgz
    One pdf figure for the convergence test of cp2k cutoff on forces.

9. 04.opes.tgz
    Jupyter notebook for plotting free-energy surface, finding minimum energy paths. Post-processed data are provided.

10. 05.hole_transfer.tgz
    Jupyter notebook for selecting important structures according to weights, determining order of hole transfer, and free-energy profiles. Post-processed data are provided.

11. 06.PT.tgz
    Jupyter notebook for plotting free-energy surfaces of direct and indirect proton transfer. Post-processed data are provided.

12. 07.NormalMD.tgz
    Jupyter notebook for plotting water density profiles and radial distribution functions of bulk water. Post-processed data are provided.

13. 08.BiObond.tgz
    Jupyter notebook for reweighting Bi-O bond lengths. Post-processed data are provided.

14. 09.CNofBi.tgz
    Jupyter notebook for ploting coordination numbers of surface Bi atoms over simulation time.

15. 10.HB.tgz
    Jupyter notebook for performing hydrogen-bond analysis for proton transfer reactions.