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

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