Theoretical Design and Synthesis of Metal-Inorganic Frameworks Using Host Atom-Centered Building Blocks for Efficient Catalysis with Diverse Reactive Sites

ML_ABN is a necessary file for training machine learning potentials using VASP. It contains the structural details and energies of the training set. ML_FFN is the force field file obtained after training. Test_DataSet.zip contains the test set with 900 structures, and Test_DataSet_Energy.xlsx stores the energies of these structures after being evaluated by DFT.