Density Functional Theory and Machine Learning for Electrochemical Square-Scheme Prediction: An Application to Quinone-type Molecules Relevant to Redox Flow Batteries
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The uploaded data contains (i) "<strong>01_Data</strong>" optimized molecular structure in XYZ format and the primary attributes and SMILES, (ii) "<strong>02_Datasets</strong>" datasets used in the publication, and (iv) "<strong>03_pynb_script</strong>" a Jupyter-Notebook. The <strong>01_Data </strong>directory contains more than 8000 subdirectories. Each is for a molecule that undergoes a two-proton two-electron transfer reaction. In each subdirectory, one finds the following files: (1) directories named corresponding to the ones in Figure 1 of the paper. Inside each, there are geometries and properties in XYZ and CSV format, respectively. (2)<strong> "freeEnergy.dat" </strong>contains the free energy of different states. (3) <strong>"schemesquare.dat" </strong>has the parameters of the electrochemical scheme of square representation. ├── A<br> │ ├── info.csv<br> │ └── pos.xyz<br> ├── A1-<br> │ ├── info.csv<br> │ └── pos.xyz<br> ├── A2-<br> │ ├── info.csv<br> │ └── pos.xyz<br> ├── AH<br> │ ├── info.csv<br> │ └── pos.xyz<br> ├── AH1+<br> │ ├── info.csv<br> │ └── pos.xyz<br> ├── AH1-<br> │ ├── info.csv<br> │ └── pos.xyz<br> ├── AH2<br> │ ├── info.csv<br> │ └── pos.xyz<br> ├── AH21+<br> │ ├── info.csv<br> │ └── pos.xyz<br> ├── AH22+<br> │ ├── info.csv<br> │ └── pos.xyz<br> ├── <strong>freeEnergy.dat</strong><br> └── <strong>schemesquare.dat</strong><br> ******************************************************<br> The new version (v1.1) contains some updates around:<br> (i) The DFT calculations workflow in a folder called "<strong>04_workflow_of_DFT</strong>" The Gaussian input files have been explained in the "README" file. (ii) The Python scripts for data extraction have been added and can be found in "<strong>05_how_to_extracted_data</strong>" (iii) We explained how to compute the Purbaix diagram in great detail "<strong>06_how_to_compute_Pourbaix_diagram</strong>/" All these changes/improvements were applied/made following the Referee of Digital Discovery Journal. Here, we would like to thank him/her.
