Interactive NMR Explorer

Contents

Interactive NMR Explorer#

An interactive WebAssembly-powered app for exploring NMR properties from .magres files — no installation required. Runs entirely in the browser via marimo and Pyodide.

Features:

  • Upload a .magres file

  • Visualise the crystal structure

  • Select atom subsets by element, label, index, box, sphere, or bond distance

  • Inspect MS tensor properties (IUPAC, Haeberlen, Herzfeld-Berger conventions)

  • Simulate NMR spectra with adjustable broadening and reference shielding

  • Explore relative Euler angles between MS and EFG tensors

Note

First load fetches Python packages (~50 MB) via Pyodide. Allow a minute on first visit. File is processed locally in your browser; nothing is sent to a server.

Run locally#

For better performance, run the app locally with a full Python environment:

pip install soprano[marimo]
pip install marimo weas-widget altair
marimo run path/to/magres_analysis.py

Or with uv (dependencies are declared inline in the file):

uvx marimo run --sandbox magres_analysis.py

The source file is available in the soprano repository.