National Nanotechnology Infrastructure Network

National Nanotechnology Infrastructure Network

Serving Nanoscale Science, Engineering & Technology

Interatomic Potentials

Empirical Interatomic Potential Databases

Important Note: Interatomic Potentials are important components for users of molecular dynamics codes, but please note that these potentials cannot be used in first principle codes

  • NIST Interatomic Potential Repository Project - This effort at NIST led by Chandler Becker provides a central location for empirical potentials with additional documentation on their creation, usage, and compatibility with codes.
  • Knowledgebase of Interatomic Models - (OpenKim) This project seeks to develop an interactive empirical potential resource that also evaluates the performance of potentials in comparison to experiment and first principle calculations.  This effort involves researchers from the University of Minnesota and Cornell University.