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Supporting data for "Deep Learning Functional Relationship Between Electron Density and Exchange-Correlation Potential"

dataset
posted on 2023-03-13, 01:50 authored by Yuan ZhuangYuan Zhuang

The LOG files contain the data used to plot figures and tables in the thesis. The table LOG files contain the detailed normalize square difference (I values) between the calculated electron density and CCSD benchmark for different molecular systems. The other LOG files contains ZMP results (dipole moment for HF molecule and the potential difference between ZMP and B3LYP exchange-correlation potential), OEP genrated results (I values, density difference along dissociated bond/in XZ-plane, exchange-correlation potential comparsion between OEP and B3LYP and molecular properties (atomic forces, dipole moment and Mulliken charges)), the neural network training results (training loss, validation loss, root mean square error, and comparison between predicted and target potentials), FCNN results for different systems respectively (I values, density difference along dissociated bond/in XZ-plane,exchange-correlation potential comparsion between FCNN and B3LYP, and molecular properties (atomic forces, dipole moment and Mulliken charges)). Three softwares (Matplotlib, PySCF and Kspies) are used in this work. Matplotlib scripts used to reproduce the graphs are also included.

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