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ML"],"sub_categories":[],"readme":"# DQC: Differentiable Quantum Chemistry\n\n![Build](https://img.shields.io/github/workflow/status/diffqc/dqc/ci?style=flat-square)\n[![Code coverage](https://img.shields.io/codecov/c/github/diffqc/dqc?style=flat-square)](https://app.codecov.io/gh/diffqc/dqc)\n[![Docs](https://img.shields.io/readthedocs/dqc?style=flat-square)](https://dqc.readthedocs.io/)\n\nDifferentiable quantum chemistry package.\nCurrently only support differentiable density functional theory (DFT)\nand Hartree-Fock (HF) calculation.\n\nInstallation, tutorials, and documentations can be found at: https://dqc.readthedocs.io/\n\n## Applications\n\nHere is a list of applications made easy by DQC.\nIf you want your applications listed here, please contact us by opening an issue\nor make a pull request.\n\n\u003c!-- start of readme_appgen.py --\u003e\n\u003c!-- Please do not edit this part directly, instead add your application in the readme_appgen.py file --\u003e\n| Applications                      | Repo | Paper |\n|-----------------------------------|------|-------|\n| Learning xc functional from experimental data | [![github](docs/data/readme_icons/github.svg)](https://github.com/mfkasim1/xcnn) | [![Paper](docs/data/readme_icons/paper.svg)](https://arxiv.org/abs/2102.04229) |\n| Basis optimization | [![github](docs/data/readme_icons/github.svg)](https://github.com/diffqc/dqc-apps/tree/main/01-basis-opt) |  |\n| Alchemical perturbation | [![github](docs/data/readme_icons/github.svg)](https://github.com/diffqc/dqc-apps/tree/main/04-alchemical-perturbation) |  |\n\u003c!-- end of readme_appgen.py --\u003e\n\n## Citations\n\nIf you are using DQC for your publication, please kindly cite the following\n\n    @article{PhysRevLett.127.126403,\n      title = {Learning the Exchange-Correlation Functional from Nature with Fully Differentiable Density Functional Theory},\n      author = {Kasim, M. F. and Vinko, S. M.},\n      journal = {Phys. Rev. Lett.},\n      volume = {127},\n      issue = {12},\n      pages = {126403},\n      numpages = {7},\n      year = {2021},\n      month = {Sep},\n      publisher = {American Physical Society},\n      doi = {10.1103/PhysRevLett.127.126403},\n      url = {https://link.aps.org/doi/10.1103/PhysRevLett.127.126403}\n    }\n\nIf you want to read the paper in arxiv, you can find it [here](https://arxiv.org/abs/2102.04229).\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fdiffqc%2Fdqc","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fdiffqc%2Fdqc","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fdiffqc%2Fdqc/lists"}