DeepDOSReasoner — demo site

Project / demo page for the paper "DeepDOSReasoner: Physics-Grounded Reasoning for Density of States Prediction" (Wang et al., Cornell / Gomes Lab).

Live: https://gomes-lab.github.io/deepdosreasoner-demo/

The page presents the abstract and method, and an interactive explorer of the model's predictions for the electronic DOS (eDOS) and phonon DOS (phDOS) of real materials, plotted against DFT ground truth and the two strongest crystal-to-spectrum baselines (Mat2Spec, DOSTransformer).

Structure

index.html                 # the whole page
assets/styles.css           # styling
assets/app.js               # reads window.DDR_DATA and draws the Plotly charts
data/data.js                # generated: window.DDR_DATA = { edos: {…100}, phdos: {…50} }
data/structures/*.cif       # crystal structures (per-material download)
tools/prepare_data.py       # regenerates data/data.js from the raw example folders
.github/workflows/pages.yml # auto-deploys to GitHub Pages on push to main

It is a fully static site — no build step, no dependencies beyond Plotly (loaded from a CDN). The example data is loaded via a <script> tag (data/data.js) rather than fetch(), so the page also works when index.html is opened straight from disk.

Regenerating the data

The data bundle is derived from the raw example folders plots_best100/ (eDOS) and phdos/ (phDOS), which are kept locally but git-ignored. To rebuild:

python3 tools/prepare_data.py

This recomputes per-material MSE against the DFT label, parses chemical formulas from each .cif, and writes data/data.js plus the CIF copies.

Local preview

Just open index.html in a browser (double-click), or serve it:

python3 -m http.server 8000
# open http://localhost:8000/

To do before/at publication

Both link buttons are gated behind URL constants at the top of assets/app.js. While a constant is empty (""), its button shows "… (coming soon)" and is fully disabled (so the site never links to a 404). Set them when the targets are public:

• PAPER_URL — the arXiv / DOI / journal link.
• CODE_URL — the code repository (e.g. https://github.com/gomes-lab/deep-dos-reasoner once it exists publicly; it currently 404s, so the Code button is disabled).

Verify each URL resolves to HTTP 200 for an unauthenticated visitor before setting it.

Deployment

Pushing to main triggers .github/workflows/pages.yml, which deploys the repo root to GitHub Pages.

One-time setup (required): in the repository Settings → Pages, set Source = GitHub Actions. A workflow's GITHUB_TOKEN cannot enable Pages by itself (that needs admin rights), so until this toggle is set the Configure Pages step fails. After enabling it, re-run the latest run from the Actions tab (or push any commit) and the site deploys to https://gomes-lab.github.io/deepdosreasoner-demo/.