NIST Interatomic Potential Repository property calculation tools
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README.rst

iprPy

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

NOTE: The current documentation is old and will be updated for version 0.8 over the next few weeks.

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

Documentation can be found in the docs/html folder. You will have to download the repository to view them as GitHub shows the raw html. Permanent URL for the code coming soon.