PySCF UI

PySCF UI

PySCF-UI

A lightweight Streamlit-based UI for running and inspecting PySCF quantum-chemistry calculations. Designed to make small molecule workflows easy to run, visualize, and compare — perfect for demos, quick experiments, and showcasing to recruiters.

Highlights

  • Simple Streamlit app UI for setting up and running calculations.
  • Per-molecule runtime tracking and result aggregation (CSV/DataFrame friendly).
  • RDKit and py3Dmol integration for molecule display and 3D viewing.
  • Precomputed molecules bundled for fast demos.

Quickstart

python -m venv venv
source venv/bin/activate
pip install -r requirements.txt
streamlit run PySCFUI.py

Dependencies

  • pyscf
  • rdkit
  • streamlit
  • altair
  • pandas
  • numpy
  • matplotlib
  • py3Dmol