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openforcefield / nistdataselection

Records the tools and decisions used to select NIST data for curation.
MIT License
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Automated Data Set Selection

Test Status

This tool aims to automate the process of curating data sets of condensed phase physical properties from the NIST ThermoML archive for optimizing and benchmarking molecular force fields against.

Acknowledgements

Project based on the Computational Molecular Science Python Cookiecutter version 1.0.

License

MIT. See the License File for more information.

Copyright

Copyright (c) 2019, Open Force Field Consortium