{"id":24897250,"url":"https://github.com/deepmodeling/deeptb","last_synced_at":"2025-10-24T08:42:05.715Z","repository":{"id":180300963,"uuid":"664914276","full_name":"deepmodeling/DeePTB","owner":"deepmodeling","description":"DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.","archived":false,"fork":false,"pushed_at":"2025-09-24T02:05:10.000Z","size":147677,"stargazers_count":86,"open_issues_count":26,"forks_count":23,"subscribers_count":3,"default_branch":"main","last_synced_at":"2025-09-24T04:07:38.103Z","etag":null,"topics":["dft","hamiltonian","machine-learning","slater-koster","tight-binding"],"latest_commit_sha":null,"homepage":"https://deepmodeling.github.io/DeePTB/","language":"Python","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"lgpl-3.0","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/deepmodeling.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":"docs/CONTRIBUTING.md","funding":null,"license":"LICENSE","code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null,"zenodo":null,"notice":null,"maintainers":null,"copyright":null,"agents":null,"dco":null,"cla":null}},"created_at":"2023-07-11T03:19:42.000Z","updated_at":"2025-09-24T02:04:19.000Z","dependencies_parsed_at":"2023-07-15T12:15:23.807Z","dependency_job_id":"6e8134f6-2780-484d-a0db-77d21c26414f","html_url":"https://github.com/deepmodeling/DeePTB","commit_stats":null,"previous_names":["qg-phy/deeptb"],"tags_count":14,"template":false,"template_full_name":null,"purl":"pkg:github/deepmodeling/DeePTB","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/deepmodeling%2FDeePTB","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/deepmodeling%2FDeePTB/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/deepmodeling%2FDeePTB/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/deepmodeling%2FDeePTB/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/deepmodeling","download_url":"https://codeload.github.com/deepmodeling/DeePTB/tar.gz/refs/heads/main","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/deepmodeling%2FDeePTB/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":279183687,"owners_count":26121448,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2022-07-04T15:15:14.044Z","status":"online","status_checked_at":"2025-10-16T02:00:06.019Z","response_time":53,"last_error":null,"robots_txt_status":"success","robots_txt_updated_at":"2025-07-24T06:49:26.215Z","robots_txt_url":"https://github.com/robots.txt","online":true,"can_crawl_api":true,"host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":["dft","hamiltonian","machine-learning","slater-koster","tight-binding"],"created_at":"2025-02-01T20:17:11.431Z","updated_at":"2025-10-16T11:31:25.944Z","avatar_url":"https://github.com/deepmodeling.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"\u003cp align=\"center\"\u003e\n    \u003cimg src=\"docs/deeptb-logo.png\" alt=\"DeePTB Logo\" style=\"width: 80vw; height: auto;\" /\u003e\n\u003c/p\u003e\n\u003c!-- \u003ch1 align=\"center\"\u003eDeePTB\u003c/h1\u003e --\u003e\n\n\u003c!--# DeePTB --\u003e\n\u003cp align=\"center\"\u003e\n \u003ca href=\"https://github.com/deepmodeling\"\u003e\u003cimg src=\"https://img.shields.io/badge/DeepModeling-Incubating_Project-blue\" alt=\"DeepModeling\"\u003e\u003c/a\u003e\n \u003ca href=\"https://github.com/deepmodeling/DeePTB/actions/workflows/image.yml\"\u003e\u003cimg src=\"https://github.com/deepmodeling/DeePTB/actions/workflows/image.yml/badge.svg\" alt=\"Build\"\u003e\u003c/a\u003e\n \u003ca href=\"https://github.com/deepmodeling/DeePTB/actions/workflows/unit_test.yml\"\u003e\u003cimg src=\"https://github.com/deepmodeling/DeePTB/actions/workflows/unit_test.yml/badge.svg\" alt=\"Test\"\u003e\u003c/a\u003e\n \u003ca href=\"https://pypi.org/project/dptb/\"\u003e\u003cimg src=\"https://img.shields.io/pypi/v/dptb.svg\" alt=\"PyPI version\"\u003e\u003c/a\u003e\n \u003ca href=\"https://github.com/deepmodeling/DeePTB/blob/main/LICENSE\"\u003e\u003cimg src=\"https://img.shields.io/github/license/deepmodeling/DeePTB.svg\" alt=\"License\"\u003e\u003c/a\u003e\n\u003c/p\u003e\n\n\u003c!--\n[![DeepModeling](https://img.shields.io/badge/DeepModeling-Incubating_Project-blue)](https://github.com/deepmodeling)\n[![Build](https://github.com/deepmodeling/DeePTB/actions/workflows/image.yml/badge.svg)](https://github.com/deepmodeling/DeePTB/actions/workflows/image.yml)\n[![Test](https://github.com/deepmodeling/DeePTB/actions/workflows/unit_test.yml/badge.svg)](https://github.com/deepmodeling/DeePTB/actions/workflows/unit_test.yml)\n--\u003e\n\n## 🚀 About DeePTB\nDeePTB is an innovative Python package that uses deep learning to accelerate *ab initio* electronic structure simulations. It offers versatile, accurate, and efficient simulations for a wide range of materials and phenomena. Trained on small systems, DeePTB can predict electronic structures of large systems, handle structural perturbations, and integrate with molecular dynamics for finite temperature simulations, providing comprehensive insights into atomic and electronic behavior.\n\n- **Key Features**\nDeePTB contains two main components: \n  1. **DeePTB-SK**: deep learning based local environment dependent Slater-Koster TB.\n      - Customizable Slater-Koster parameterization with neural network corrections for . \n      - Flexible basis and exchange-correlation functional choices.\n      - Handle systems with strong spin-orbit coupling (SOC) effects.\n\n  2. **DeePTB-E3**: E3-equivariant neural networks for representing quantum operators.\n      - Construct DFT Hamiltonians/density and overlap matrices under full LCAO basis.\n      - Utilize (**S**trictly) **L**ocalized **E**quivariant **M**essage-passing (**(S)LEM**) model for high data-efficiency and accuracy.\n      - Employs SO(2) convolution for efficient handling of higher-order orbitals in LCAO basis.\n\n\nFor more details, see our papers:\n- [DeePTB-SK: Nat Commun 15, 6772 (2024)](https://doi.org/10.1038/s41467-024-51006-4)\n- [DeePTB-E3: arXiv:2407.06053](https://arxiv.org/pdf/2407.06053)\n\n\n\n## 🛠️ Installation\n\nInstalling **DeePTB** is straightforward. We recommend using a virtual environment for dependency management.\n\n- **Requirements**\n  - Python 3.8 or later.\n  - Torch 1.13.0 or later ([PyTorch Installation](https://pytorch.org/get-started/locally)).\n  - ifermi (optional, for 3D fermi-surface plotting).\n\n- **Easy Installation**\n  1. Using PyPi\n  2. Ensure you have Python 3.8 or later and Torch installed.\n  3. Install DeePTB with pip:\n        ```bash\n        pip install dptb\n        ```\n\n- **From Source**\n    1. Clone the repository:\n        ```bash\n        git clone https://github.com/deepmodeling/DeePTB.git\n        ```\n    2. Navigate to the root directory and install DeePTB:\n        ```bash\n        cd DeePTB\n        pip install .\n        ```\n\n## 📚 Documentation\n\n- **Online documentation**\n  \n    For a comprehensive guide and usage tutorials, visit [our documentation website](https://deeptb.readthedocs.io/en/latest/).\n\n- **Community**\n\n    DeePTB joins the DeepModeling community, a community devoted of AI for science, as an incubating level project. To learn more about the DeepModeling community, see the [introduction of community](https://github.com/deepmodeling/community).\n\n- **Contributing**\n\n    We welcome contributions to DeePTB. Please refer to our [contributing guidelines](https://deeptb.readthedocs.io/en/latest/community/contribution_guide.html) for details.\n\n\n## 🤝 How to Cite\n\nThe following references are required to be cited when using DeePTB. Specifically:\n\n- **For DeePTB-SK:**\n\n    Q. Gu, Z. Zhouyin, S. K. Pandey, P. Zhang, L. Zhang, and W. E, Deep Learning Tight-Binding Approach for Large-Scale Electronic Simulations at Finite Temperatures with Ab Initio Accuracy, Nat Commun 15, 6772 (2024).\n  \n- **For DeePTB-E3:**\n  \n    Z. Zhouyin, Z. Gan, S. K. Pandey, L. Zhang, and Q. Gu, Learning Local Equivariant Representations for Quantum Operators, arXiv:2407.06053.\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fdeepmodeling%2Fdeeptb","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fdeepmodeling%2Fdeeptb","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fdeepmodeling%2Fdeeptb/lists"}