PhysikMDB

LICENSE AND TERMS OF USE

All datasets provided on PhysikMDB are published under the Creative Commons Attribution-NonCommercial 4.0 International License (CC BY-NC 4.0). You are free to use, share, and adapt the data for non-commercial academic and research purposes.

To fulfill the attribution requirement of this license, you must formally cite the database in any resulting publications or derivative works.

How to Cite

Please use the following citation when referencing or using any data obtained from this site:

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Additionally please cite the developers of the quantum chemistry code used to generate these results. In general you will find a list of suggested publications to cite in the output file of each calculation.

ORCA-DERIVED DATA

Some calculations on this site were computed with ORCA (© Max-Planck-Institut für Kohlenforschung, acting through its Studiengesellschaft Kohle mbH), used and shared here under the ORCA End User License Agreement. As required by that agreement (§3(d)), its disclaimer of warranty is reproduced here verbatim:

“There is no warranty for SOFTWARE, to the extent permitted by applicable law. Except when otherwise stated in writing, the copyright holders and/or other parties provide SOFTWARE “as is” without warranty of any kind, either expressed or implied, including, but not limited to, the implied warranties of merchantability and fitness for a particular purpose. The entire risk as to the quality and performance of SOFTWARE is with LICENSEE. Should SOFTWARE prove defective, LICENSEE assumes the cost of all necessary servicing, repair or correction.”

DISCLAIMER (HAFTUNGSAUSSCHLUSS)

Liability for Content and Datasets
The datasets and information provided on PhysikMDB are intended exclusively for academic and scientific research purposes. They are provided "as is" without any warranties of any kind, either expressed or implied. The Institute of Physics and the University of Graz assume no liability for the accuracy, completeness, reliability, or fitness for a particular purpose of the provided quantum chemical datasets. Any use of or reliance on the data is strictly at your own risk.

Liability for Links
This website may contain links to external third-party websites. We have no influence on the content of those websites and therefore cannot assume any liability for such external content. The respective provider or operator of the linked pages is solely responsible for their content. Upon notification of legal violations, we will remove such links immediately.

SOFTWARE AND THIRD-PARTY LICENSES

JavaScript Runtime Dependencies

Bundled and served directly to the visitor's browser:

WebAssembly Toolchain Output

static/wasm/*.wasm and its *_wrapper.js glue are generated by the Emscripten compiler from PhysikMDB's own *.c kernels. The generated runtime glue is Emscripten's own code (MIT / University of Illinois-NCAS Open Source License); the compiled kernels themselves are PhysikMDB's own code (EUPL-1.2).

Data Attribution

The colormap anchor stops utilized for visualizations: viridis, magma, inferno, plasma, and cividis are matplotlib colormaps (CC0 / public domain); turbo is a colormap by Google (Apache-2.0, © Google LLC).