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API database tools for accessing the NIST Interatomic Potentials Repository: explore and download interatomic potentials and computed properties.

Project description


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 allowing for the metadata for all hosted interatomic potentials to be searched and explored.

Jupyter Notebooks


  • 0. Initial Setup.ipynb instructs new users on how default settings for the local copy of the database can be set and changed.

Search Tools

  • Search Potential Entries.ipynb colab logo provides a user-friendly interface for searching and exploring the known interatomic potentials.
  • Search LAMMPS Potentials.ipynb colab logo provides a user-friendly interface for searching and exploring the known LAMMPS interatomic potentials. Parameter files can be downloaded, and the associated LAMMPS command lines shown.
  • Database Class.ipynb colab logo provides details for how to interact with Database objects to perform more complicated searches directly in Python.

Adding Content

  • Add LAMMPS Potentials.ipynb shows how users can integrate their own LAMMPS potential implementations with the Python code.
  • Content Manager.ipynb provides a working document for those with access to add and modify repository content.

Package Features


  • Anyone can use the Database class to explore hosted records.
  • Publication citations are handled with the Citation class that can read/write citation data as bibtex, JSON, or XML. New citations can be constructed, existing ones updated, and can be rendered as HTML.
  • Metadata descriptions of interatomic potentials (citation info, notes, and a list of known implementations) are handled with the Potential class. New potentials can be constructed, existing ones updated, saved/loaded from XML or JSON, and can be rendered as HTML.
  • The PotentialLAMMPS class can be used to generate proper LAMMPS input commands for the hosted LAMMPS-compatible interatomic potentials. Any LAMMPS parameter files can also be downloaded.
  • Any record can be copied, and all records can be downloaded to a local directory. If the path to the local directory is given, the Database class can interact with the local copy in a manner comparable to the remote database.
  • Tools supporting the construction of the records used by PotentialLAMMPS for different LAMMPS pair styles so that users can integrate their personal LAMMPS potentials with the code and database records.
  • Classes for interacting with FAQ, Requests, and Action records used by the Interatomic Potentials Repository.

To do

  • Entries for OpenKIM potentials need to be removed from the data directory and merged with the remote database entries.

Project details

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