iprPy High-Throughput Computational Framework


The iprPy framework is a collection of tools and resources supporting the design of scientific calculations that

  • are open source with minimum barriers for usage,
  • have transparent methodologies supporting knowledge transfer and education,
  • produce results that are both human and machine readable,
  • allow investigations into method and parameter sensitivity,
  • and can be integrated into workflows.

The framework was originally created to support the NIST Interatomic Potential Repository by evaluating basic materials properties across multiple classical interatomic potentials. Because of this, many of the included calculations and tools are designed towards molecular dynamics simulations.

Documentation Sections

Introduction to iprPy

A quick introduction describing why you would want to use the iprPy framework.


Describes the basics of iprPy for performing calculations.


Learn about the different components of the iprPy framework and how to run calculations.

Calculation Styles

Describes the implemented calculations and what input parameters the calculation scripts use.

Jupyter Demonstration Notebooks

Provides demonstration Jupyter Notebooks for the implemented calculations.

Record Styles

Describes the implemented record formats for storing calculation data.

Database Styles

Describes the implemented database types that can be interacted with.

Extending iprPy

This describes the components of iprPy in more detail for those who want to contribute to the package by adding content.

iprPy package

The Python docstring information for the functions and classes of iprPy.

Indices and tables