G4MP2 Ionization Potentials

This repository contains the code used by Dandu et al. in "Prediction of Ionization Potentials of Organic Molecules using Quantum Chemistry Assisted Machine Learning."

Installation

The environment for the code is described in environment.yml. Install it using Anaconda:

conda env create --file environment.yml

The environment is designed to work on Linux systems (e.g., Ubuntu, Windows Subsystem for Linux), and may also work on OS X.

Layout

The data contains the datasets used in our study.

FHCL_DELTA and SCHNET_DELTA contain the scripts we used to create machine learning models.