Contributed Talk

Interatomic Potentials Repository: Tools and Resources

Lucas Hale
National Insitute of Standards and Technology
  • Wednesday, 11 Aug 2021
  • 14:15 - 14:30 EDT
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The NIST Interatomic Potentials Repository serves as host to hundreds of LAMMPS-compatible interatomic potentials, as well as computed materials properties for the potentials, making it possible for users to discover and compare existing models. The repository project is also actively developing Python-based open source tools that make it easy for users to access and use the hosted potentials, design and analyze atomic configurations, and develop robust calculation methodologies that can then be incorporated into workflows. This talk will give a brief overview of the tools and resources, with a focus on the newest features.