The potentials package provides a Python-based interface to the content hosted on the NIST Interatomic Potentials Repository. The package directly interacts with the underlying database hosted at https://potentials.nist.gov/ allowing for the metadata for all hosted interatomic potentials to be searched and explored.
This package is integrated into atomman and iprPy, which both extend the database interactions provided here. For example, atomman adds the ability to interact with atomic structure records in the NIST database, and iprPy further adds the ability to interact with property calculation results. See the documentation for those packages if you are interested in exploring more than just interatomic potential information.
The potentials package can easily be installed using pip or conda-forge
pip install potentials
- or
- conda install -c conda-forge potentials
The documentation for the potentials package consists of Jupyter Notebooks contained in the doc directory. These describe the different components of the package and provide working examples.
- 0. Search Potential Entries.ipynb
provides a user-friendly interface for searching and exploring the known interatomic potentials.
- 0. Search LAMMPS Potentials.ipynb
More in-depth documentation can be found in the doc subfolder. The Notebooks located there provide information as to the design of the potentials package, how to change default settings, and options that are specific to the supported record styles.
The scripts subfolder contains additional Notebooks that relate to managing the NIST database using the potentials package. These are provided as examples of using the potentials package for various tasks to help more advanced users get started. WARNING: The Notebooks in scripts are working documents and are not guaranteed to have 100% current code or data, and may have poor descriptions.