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.

ML_ABN是使用VASP训练机器学习势能时的必备文件，包含训练集的结构细节与能量数据。ML_FFN为训练完成后生成的力场文件。Test_DataSet.zip包含含900个结构的测试集，而Test_DataSet_Energy.xlsx存储了这些结构经DFT（密度泛函理论，Density Functional Theory）评估后的能量数据。