Goals

• Learn how to create and run QM Psi4 calculations with QCArchive
• Visualize results from QM calculations
• Train ML models on computed QM data through QCMLForge

Setup

Create the conda environment through:

conda env create -f environment.yml

Activate the environment:

conda activate p4_qcml

Tutorials

The QCArchive+Psi4+QCMLForge on Cybershuttle is provided in demo.ipynb. A local resource version is available as demo_local.ipynb.