GitHub repository: Awallace3/psi4_interaction_energy_cybershuttle
Primary language: Jupyter Notebook
Created: 2025-04-24T17:10:14Z
Description: This demo demonstrates how to run psi4 calculations on interaction energy datasets to then construct AP-Net models through HPC resources. While the specific example creates a poorly performing model because of limited data, the exact workflow can be scaled on any your own desired dataset.