ElectronVisualized

A cross-platform quantum mechanics visualizer powered by Density Functional Theory (DFT), available across:

Web (Three.js) https://electronvisual.org
iOS
macOS
visionOS via Atomizer AR (10K+ downloads)

This is the very project that earned me the 2023 Apple WWDC Swift Student Challenge Award.

| iOS, iPadOS, and visionOS | |:-:| | <img src="https://github.com/wonmor/Atomizer-Swift-Challenge/blob/bb3e156b76ce46eeed402345667d51c843f73280/Docs/appstore-badge.png" height="50"> |

🧠 Tech Stack

Frontend

Three.js
React
Redux
WebXR

Backend

RDKit
SciPy
ASE (Atomic Simulation Environment)
GPAW (DFT engine)
Celery
Redis
Docker
AWS

🏆 Recognition

🥇 Apple WWDC 2023 Swift Student Challenge Award Winner (Invited to WWDC where I got to meet Tim Cook and Craig Federighi in-person)
📘 Featured in acknowledgment of a publication by Sir David Clary
(University of Oxford Professor and former UK Government Chief Scientific Advisor)
- Acknowledgement: https://www.worldscientific.com/doi/suppl/10.1142/13806/suppl_file/13806_preface.pdf
🧪 Built upon foundational work by Walter Kohn (Nobel Laureate, DFT)
- Reference: https://doi.org/10.1142/13806

🎥 Demo

Watch demo walkthrough: YouTube

How to run

1. Depending on OS environment, install the same OS-level dependencies written down on Dockerfile
If virtualenv is not installed
pip install virtualenv
python -m virtualenv venv
venv/bin/activate
pip install -r requirements.txt
python electron_visualized.py
cd client && npm install
npm run start

Designed and Developed by John Seong.

TIPS & TRICKS

PIP FREEZE LOCALLY: pip3 freeze -l > requirements.txt
DEPLOYING FLASK + REACT APP ON HEROKU: https://www.realpythonproject.com/how-to-setup-automated-deployment-for-multiple-apps-under-a-single-github-repository-in-heroku/
HOW TO INSTALL ASE AND GPAW ON LINUX (SERVER): http://dtu.cnwiki.dk/10302/page/2699/optional-install-ase-and-gpaw-on-your-laptop

ATOMIC ORBITAL (SPHERICAL HARMONICS) MLAB: https://dpotoyan.github.io/Chem324/H-atom-wavef.html
SHIFT+ALT+CLICK BELOW = MULTIPLE CURSORS ON VSCODE

UPDATED (NOV. 29, 2022): MAKE SURE YOU brew install jpeg BEFORE PERFORMING PIP INSTALL FROM REQUIREMENTS.TXT ACTION!
ALSO COMMENT OUT THE GPAW LINE IF YOU HAVE INSTALLED PREVIOUSLY USING BREW...

-----------------------------------------------------------------------------

VVIP: ENVIRONMENTAL VARIABLES REQUIRED
(ON THE SERVER, GO ON THE SETTINGS, OR LOCALLY, CREATE A NEW .ENV FILE IN THE ROOT FOLDER)

<< BELOW IS A VERY IMPORTANT STEP TO SUCCESSFULLY RUN ASE AND GPAW LOCALLY (MACOS) >>
1. export C_INCLUDE_PATH=/my/path/to/libxc/5.2.0/include
2. export LIBRARY_PATH=/my/path/to/libxc/5.2.0/lib
3. export LD_LIBRARY_PATH=/my/path/to/libxc/5.2.0/lib

(IN CASE OF MACOS: /opt/homebrew/Cellar/libxc/6.1.0 IS THE PATH FOR LIBXC)

4. GPAW_SETUP_PATH="server/datasets/gpaw-setups-0.9.20000"
5. SECRET_KEY — FOR FLASK
6. AWS_SECRET_ACCESS_KEY, AWS_DEFAULT_REGION="us-east-2", AWS_ACCESS_KEY_ID

How to connect to DigitalOcean VPS console terminal from your local machine:
1. ssh <username>@<IP_ADDRESS>
2. Enter password

<username> can be root, or your own username

Celery Setup Guide:
https://flask.palletsprojects.com/en/2.3.x/patterns/celery/

Stunning Visuals

Both atomic and molecular orbitals are displayed on a three-dimensional plane where you can freely rotate around.

Organic Playground

With our playground feature, you can draw any molecules with dots and lines. Auto-snapping allows users to do this in an easiest way possible.

Find My Electron

Our robust search feature provides an extraordinary insight into the properties of molecules. Unapologetically — it is the most efficient way of navigating the PubChem database.

ElectronVisualized

Install / Use

README

ElectronVisualized

🧠 Tech Stack

🏆 Recognition

🎥 Demo

How to run

Stunning Visuals

Organic Playground

Find My Electron