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AtomGPT.org Quantum Computation Explorer

A hosted, interactive version of these workflows runs at atomgpt.org/quantum. It lets you pick a material, choose a back end, and run VQE / ADAPT-VQE at a single \(k\)-point or compute a full VQD bandstructure — all from the browser, with live circuit diagrams, statevector / Bloch-sphere visualizations, and the Hamiltonian matrix shown alongside the results.

The web app is implemented in the AtomGPT / Open WebUI backend:

  • Routes: my-open-webui/backend/open_webui/custom_routes/quantum.py
  • UI: my-open-webui/backend/open_webui/custom_templates/quantum.html

Endpoints exposed by the app:

Method & path Purpose
GET /quantum Serves the interactive HTML page.
POST /quantum/vqe Run Qiskit VQE at a single \(k\)-point.
POST /quantum/adaptvqe Run Qiskit ADAPT-VQE at a single \(k\)-point.
POST /quantum/bandstructure Full VQD bandstructure via get_bandstruct.
GET /quantum/materials List the available demo WTBHs.
GET /quantum/backends List available simulator/hardware back ends.

Demo materials include FCC Al, diamond Si, hexagonal PbS, and FCC Cu (electron Hamiltonians) plus Al and Si phonon Hamiltonians. The same JARVIS-DFT + HermitianSolver machinery used in the package powers the app; it adds modern qiskit>=2.0 primitives, optional IBM Quantum hardware execution, and per-qubit Bloch-vector / statevector extraction for visualization.

  • AtomGPT.org (atomgpt.org) — foundation models + 50+ domain apps (atomgpt.org/apps).
  • SlaKoNet (atomgpt.org/slakonet) — a learned tight-binding \(H(k)\) that can feed the same VQE / VQD pipeline for materials with no pre-computed Wannier data.
  • ALIGNN / ALIGNN-FF — graph-network property prediction & force fields.