Interactive Molecular Orbital Education. Solve the Schrödinger equation for simple molecules in real-time and visualize the resulting orbitals.
Explore the quantum world through guided Jupyter notebooks.
| Tutorial | Description | Link |
|---|---|---|
| 01: The Hydrogen Bond | Discover the simplest chemical bond and the nature of bonding/anti-bonding orbitals. |  |
| 02: VSEPR and Hybridization | Visualize why molecules have specific shapes and how lone pairs "push" other orbitals. | |
| 03: The Art of the Pi-Bond | Explore double bonds in Ethylene and CO2. See the electron clouds that drive organic chemistry. | |
| 04: Molecular Polarization | Use the "Stark Wand" to warp orbitals and visualize the physical basis of Intermolecular Forces. | |
| 05: Attosecond Dynamics | Visualize electron "sloshing" in real-time. A guide to the 2023 Nobel Prize in Physics. | |
OrbitalPlay is a "Visual Orbital Engine" designed to bridge the gap between abstract quantum mechanics and physical chemical intuition. It transforms complex mathematical wavefunctions into interactive 3D visualizations that students can manipulate in real-time.
- Interactive Playground: Move atoms and watch bonding/anti-bonding orbitals "warp" on the fly.
- Scientific Rigor: Powered by PySCF, using the Hartree-Fock method and STO-3G basis sets to ensure accuracy.
- Spin Visualization: Explore open-shell systems (like the ·OH radical) and see how Alpha and Beta electrons occupy different spatial regions.
- Notebook Ready: Full integration with Jupyter and Google Colab for guided classroom discovery.
Most introductory chemistry students only see static, 2D representations of orbitals in textbooks. OrbitalPlay provides a dynamic environment where the connection between molecular geometry and electronic structure becomes tangible.
pip install orbital-playLaunch the main interactive dashboard:
streamlit run app.pyIntegrate the engine into your own research or educational notebooks:
from orbital_play import engine, show_orbital
# Define and calculate
geo = engine.generate_geometry("H2O", dist=0.96, angle=104.5)
mol, mf = engine.run_calculation(geo)
# Visualize the HOMO
cube = engine.generate_cube_string(mol, mf, mo_index=4)
show_orbital(mol, cube)