SCP_HT

High-throughput simulation of 105 semiconducting polymers (SCP).

This repository contents:

1. Input files (including the structure and force field) for 105 SCP studied in "Sturctue_and_FF" folder.
2. Simulation files for 5 example SCPs in "Example_SCPs" folder.
3. Excel files containing all the data in "Data" folder
4. Codes to analyse structural and electronic properties in "Codes" folder.
5. Codes to calculate reduced tight-binding models in "Reduced_Models" folder.