Dataset description

This dataset contains 643 molecules clustered into 4 groups based on their electronic and structural properties. The clustering was performed using K-means algorithm with 4 clusters after dimensionality reduction using Principal Component Analysis (PCA).

Included properties

• \(E_{\textrm{S}}-E_{\textrm{A}}\) (eV)
• LUMO energy (eV)
• HOMO energy (eV)
• Dielectric constant of solvents
• Cluster assignment (1-4)

Data source

The molecular data was obtained from Density Functional Theory(DFT), Molecular Dynamics(MD) calculation and deep-learning model prediction. The dielectric constants represent the solvent environment used in the calculations.