This README.txt file contains the detailed descriptions of the contents in all the folders. 1. "Ferromagnetic" and "Nonmagnetic" folders contain compounds that show ferromagnitism and nonmagnetism, respectively. All the calculations were initialized with ferromagnetic spin. If the magnetization on each atom is negligible, the compound is treated as nonmagnetic compounds by turning off the spin polarization. 2. Within each folder named after the compound, four types of folders can be found: 1. "vc_relax": PWscf variable-cell relaxation at DFT level, initial structures are from materials project 2. "first_scfu": PWscf self-consistent calculation by initializing Hubbard_U on selected atoms (Hubbard_U = 1.d-8) 3. "hp": HP linear-response calculation of Hubbard U 4. "final_scf_all": PWscf self-consistent calculation by applying calculated Hubbard_U More details can be found in the manuscript: Y. Xiong, Q. T. Campbell, J. Fanghanel, C. K. Badding, H. Wang, N. E. Kirchner-Hall, M. J. Theibault, I. Timrov, J. S. Mondschein, K. Seth, R. Katz, A. Molina Villarino, B. Pamuk, M. E. Penrod, M. M. Khan, T. Rivera, N. C. Smith, X. Quintana, P. Orbe, C. J. Fennie, S. Asem-Hiablie, J. L. Young, T. G. Deutsch, M. Cococcioni, V. Gopalan, H. D. Abruña, R. E. Schaak, I. Dabo, Optimizing accuracy and efficacy in data-driven materials discovery for the solar production of hydrogen (DOI: 10.1039/D0EE02984J (Paper) Energy Environ. Sci., 2021, Accepted Manuscript) The Electronic Supplementary Information (ESI) can be found in the folder. Table S1 contains detailed information of all the studied compounds in this work.