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Research Topic

Topic: Knowledgebase of Interatomic Models (KIM) Minnesota Team: Yaser Afshar, Daniel Karls, Saurav Manchanda, Zeren Shui, George Karypis, Ryan Elliott, Ellad Tadmor BYU Team:Yonatan Kurniawan, Cody Petrie, Mark Transtrum Collaboration:Noam Bernstein (NRL), Ronald Miller (Carleton), Jakob Schiøtz (DTU), and many others. Funding: National Science Foundation (DMR) Figure: The KIM project website at https://openkim.org

Description: The Knowledgebase of Interatomic Models (KIM) is a core NSF cyberinfrastructure hosted at https://openkim.org, which is associated with the collective endeavor of the computational materials community to rationalize, standardize, and characterize interatomic models (IMs). An IM is a parameterized functional form used to approximate the energy of a collection of atoms. Molecular dynamics (MD) using IMs is applied routinely to simulate millions, billions and even trillions of atoms on today's parallel supercomputers for technological applications addressing many of the world's pressing problems (including climate change, energy generation and distribution, and world health). The KIM project seeks to address the main limitations of MD (and other molecular simulation techniques), which include a lack of ability to reproduce simulations since IMs have traditionally been distributed in an uncontrolled fashion; a difficulty in reusing IMs because each molecular simulation tool has a different way of implementing IMs; and an inability to select rigorously the appropriate IM for a given application. As such, the KIM project has the following main objectives: (1) long-term archival storage of IMs; (2) development of an application programming interface (API) for IMs allowing them to work seamlessly with any simulation code supporting the API; (3) development of measures for assessing IM transferability (i.e. the ability of an IM to describe behavior it was not fitted to reproduce). For more information, visit the OpenKIM website.

• "Roadmap on Multiscale Materials Modelling",
  Erik van der Giessen, Peter A. Schultz, Nicolas Bertin, Vasily V. Bulatov, Wei Cai, Gábor Csányi, Stephen M. Foiles, M. G. D. Geers, Carlos González, Markus Hütter, Woo Kyun Kim, Dennis M. Kochmann, Javier LLorca, Ann E. Mattsson, Jörg Rottler, Alexander Shluger, Ryan B. Sills, Ingo Steinbach, Alejandro Strachan and Ellad B. Tadmor,
  Modelling and Simulations in Materials Science and Engineering, 28, 043001 (2020).
  pdf | doi | bibtex
  
  
• "Benchmarking, validation and reproducibility of concurrent multiscale methods are still needed",
  E. B. Tadmor and R. E. Miller,
  Modelling and Simulations in Materials Science and Engineering, 25, 071001 (2017).
  pdf | doi | bibtex
  
  
• "A KIM-compliant \emphPotfit for fitting sloppy interatomic potentials: Application to the EDIP model for silicon",
  M. Wen, J. Li, P. Brommer, R. S. Elliott, J. P. Sethna and E. B. Tadmor,
  Modelling and Simulations in Materials Science and Engineering, 25, 014001 (2017).
  pdf | doi | bibtex
  
  
• "Interpolation Effects in Tabulated Interatomic Potentials",
  M. Wen, S. M. Whalen, R. S. Elliott and E. B. Tadmor,
  Modelling and Simulations in Materials Science and Engineering, 23, 074008 (2015).
  pdf | doi | bibtex
  
  
• "NSF Cyberinfrastructures: A New Paradigm for Advancing Materials Simulation",
  E. B. Tadmor, R. S. Elliott, S. R. Phillpot and S. B. Sinnott,
  Current Opinion in Solid State and Materials Science, 17, 298–304 (2013).
  pdf | doi | bibtex
  
  
• "The Potential of Atomistic Simulations and the Knowledgebase of Interatomic Models",
  E. B. Tadmor, R. S. Elliott, J. P. Sethna, R. E. Miller and C. A. Becker,
  JOM, 63, 17 (2011).
  pdf | doi | bibtex