/ocelotml_coupling

OCELOTML Coupling

Primary LanguageJupyter Notebook

OCELOTML COUPLING

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

Files and folders

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

Citing