diff --git a/CITATION.bib b/CITATION.bib new file mode 100644 index 00000000..23712bdf --- /dev/null +++ b/CITATION.bib @@ -0,0 +1,13 @@ +@article{dxtb.2024, + title = {dxtb -- An Efficient and Fully Differentiable Framework for Extended Tight-Binding}, + author = {Friede, Marvin and H{\"o}lzer, Christian and Ehlert, Sebastian and Grimme, Stefan}, + journal = {The Journal of Chemical Physics}, + volume = {161}, + number = {6}, + pages = {062501}, + year = {2024}, + month = {08}, + issn = {0021-9606}, + doi = {10.1063/5.0216715}, + url = {https://doi.org/10.1063/5.0216715}, +} diff --git a/README.md b/README.md index 2eb53e6a..1707c30d 100644 --- a/README.md +++ b/README.md @@ -51,6 +51,8 @@ The xTB methods (GFNn-xTB) are a series of semi-empirical quantum chemical metho With *dxtb*, we provide a re-implementation of the xTB methods in PyTorch, which allows for automatic differentiation and seamless integration into machine learning frameworks. +**NOTE**: If you encounter any bugs or have questions on how to use *dxtb*, feel free to open an [issue](https://github.com/grimme-lab/dxtb/issues). + ## Installation @@ -65,7 +67,7 @@ pip install dxtb ### conda Conda Version -*dxtb* will also available on [conda](https://conda.io/) soon. +*dxtb* will also be available on [conda](https://conda.io/) soon. ```sh conda install dxtb @@ -116,7 +118,7 @@ For more examples and details, check out [the documentation](https://dxtb.readth If you use *dxtb* in your research, please cite the following paper: -- M. Friede, C. Hölzer, S. Ehlert, S. Grimme, *dxtb -- An Efficient and Fully Differentiable Framework for Extended Tight-Binding*, *J. Chem. Phys.*, **2024** +- M. Friede, C. Hölzer, S. Ehlert, S. Grimme, *dxtb -- An Efficient and Fully Differentiable Framework for Extended Tight-Binding*, *J. Chem. Phys.*, **2024**, 161, 062501. ([DOI](https://doi.org/10.1063/5.0216715)) The Supporting Information can be found [here](https://github.com/grimme-lab/dxtb-data). diff --git a/docs/source/04_about/literature.rst b/docs/source/04_about/literature.rst index 170e5348..29dff8ce 100644 --- a/docs/source/04_about/literature.rst +++ b/docs/source/04_about/literature.rst @@ -8,18 +8,22 @@ This is a list of literature that is relevant to the project. Main Reference -------------- -- dxtb: M. Friede, C. Hölzer, S. Ehlert, S. Grimme, *dxtb -- An Efficient and Fully Differentiable Framework for Extended Tight-Binding*, *J. Chem. Phys.*, **2024** +- M. Friede, C. Hölzer, S. Ehlert, S. Grimme, *J. Chem. Phys.*, **2024**, 161, 062501. ([DOI](https://doi.org/10.1063/5.0216715)) .. code-block:: bibtex - @article{dxtb, + @article{dxtb.2024, title = {dxtb -- An Efficient and Fully Differentiable Framework for Extended Tight-Binding}, author = {Friede, Marvin and H{\"o}lzer, Christian and Ehlert, Sebastian and Grimme, Stefan}, - journal = {Journal of Chemical Physics}, - volume = {}, - number = {}, - pages = {}, + journal = {The Journal of Chemical Physics}, + volume = {161}, + number = {6}, + pages = {062501}, year = {2024}, + month = {08}, + issn = {0021-9606}, + doi = {10.1063/5.0216715}, + url = {https://doi.org/10.1063/5.0216715}, }