This repository contains the code to download the OCELOT dimer v1 dataset and use the pretrained models to make predictions of intermolecular electronic coupling. You can find the online implementation at here
models
- contains pretrained models for HOMO-HOMO (hh.pt) and LUMO-LUMO (ll.pt) coupling
eval.ipynb
- make predictions with XYZ file with dimer coordinates
dataset
- You can download the OCELOT dimer v1 dataset from here
test.xyz
- contains XYZ coordinates for a pentacene dimer