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Interatomic Potential Repository Python Property Calculations and Tools

Project description

Introduction

Note: this site is still early alpha and changes are expected based on needs and and suggestions.

Potentials provides a lightweight database of interatomic potentials and force fields. Right now, the database contains listings for the potentials stored in the NIST Interatomic Potentials Repository, as well as about 75% of OpenKIM models.

In part, this project came about as a means to foster easier incorporation of the potentials hosted at NIST into external projects. It also provides a means to catalogue interatomic potential content that is otherwise missing from the various open-source repositories.

  • Known published potentials with no known implementations.
  • Personal “unauthorized” implementations of potentials that were used for publications, which may behave differently than the preferred “authorized” files from the potential developers.
  • Links to sites that host potentials that are not open-source, so users can find the terms of use for said potentials.
  • As the git database can be cloned, any proprietary or in-development potentials can be added to a personal instance of the database without the content being accessible to outsiders. Thus, the same framework can be used for both public and private models.

Jupyter Notebooks

Currently, examples and documentation for using potentials is given as Jupyter Notebooks stored in the main git directory.

  • Database Exploration ColabLink provides simple examples of search capabilities to easily find interatomic potentials and implementations.
  • Database Description provides descriptions of the different components of potentials to assist others in implementing new features.
  • Add and edit… Notebooks are meant to be assistant tools to help others add and edit the database content.

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