iprPy 0.10.1

Interatomic Potential Repository Python Property Calculations and Tools

Introduction

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

Demonstration versions of all implemented calculations can be found in docs/demonstrations.

Online documentation for the calculations and the supporting code package can be found at https://www.ctcms.nist.gov/potentials/iprPy/. The raw documentation files can also be found in the docs/html folder.