diff --git a/README.md b/README.md index 66efffb..be57cb2 100644 --- a/README.md +++ b/README.md @@ -6,7 +6,7 @@ AtomQC is a toolkit for running materials-science electronic-structure and lattice-dynamics calculations on quantum computers and quantum simulators. It maps the *Wannier tight-binding -Hamiltonians* (WTBH) of real materials — taken from the [JARVIS-DFT](https://jarvis.nist.gov/jarvisdft/) +Hamiltonians* (WTBH) of real materials — taken from the [JARVIS-DFT](https://atomgpt.org/materials_explorer) database — onto qubits and solves for their eigenvalues using variational quantum algorithms such as the **Variational Quantum Eigensolver (VQE)**, **ADAPT-VQE**, and the **Variational Quantum Deflation (VQD)** method. From these eigenvalues it reconstructs electronic and phonon @@ -18,10 +18,6 @@ The approach is described in: > *J. Phys.: Condens. Matter* **33**, 385501 (2021). > [doi:10.1088/1361-648X/ac1154](https://iopscience.iop.org/article/10.1088/1361-648X/ac1154/meta) -Related work on AI-driven atomistic modeling: - -> **AtomGPT and generative materials design**, *J. Comput. Chem.* (2025). -> [doi:10.1002/jcc.70202](https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.70202) > **Note:** This project was originally developed under the > [github.com/usnistgov](https://github.com/usnistgov) organization. New updates and developments @@ -67,6 +63,12 @@ AtomQC targets Python ≥ 3.8 and builds on `jarvis-tools` and `qiskit`. ### From source +```bash +pip install atomqc +``` + +or + ```bash git clone https://github.com/atomgptlab/atomqc.git cd atomqc @@ -190,26 +192,8 @@ It lets you pick a material, choose a back end, and run VQE / ADAPT-VQE at a sin 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 -scripts powers the app; it adds modern `qiskit>=1.2` primitives, optional IBM Quantum hardware -execution, and per-qubit Bloch-vector / statevector extraction for visualization. +SlaKoNet-VQD Coming soon! --- @@ -238,7 +222,7 @@ If you use AtomQC in your research, please cite: - 📄 Related: [J. Comput. Chem. (2025), doi:10.1002/jcc.70202](https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.70202) - 🌐 Web app: [atomgpt.org/quantum](https://atomgpt.org/quantum) - 📓 Colab notebook: [Qiskit-based electronic bandstructure](https://colab.research.google.com/github/knc6/jarvis-tools-notebooks/blob/master/jarvis-tools-notebooks/Qiskit_based_electronic_bandstructure_.ipynb) -- 🧰 JARVIS-Tools: [github.com/usnistgov/jarvis](https://github.com/usnistgov/jarvis) +- 🧰 JARVIS-Tools: [github.com/atomgptlab/jarvis](https://github.com/atomgptlab/jarvis) - ⚛️ Qiskit: [qiskit.org](https://www.qiskit.org/) ---