potentials 0.1.0

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

Introduction

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 the hosted interatomic potentials to be searched and explored.

Jupyter Notebooks

Search Tools

• Search Potential Entries.ipynb provides a user-friendly interface for searching and exploring the known interatomic potentials.

• Search LAMMPS Potentials.ipynb 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 Exploration.ipynb provides details for how 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

Implemented

• 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.

• BTools 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.

Planned

• Tools supporting the construction of parameter files in different LAMMPS styles. (EAM-oriented tools exist, but need to be integrated in.)

Record status

• NIST: 100%

• OpenKIM: 0% (75% in local files, to be merged)

• Additional metadata fields to be added to records…