Addressing Industrial Needs for Atomistic Simulations through OpenKIM

Ellad Tadmor

University of Minnesota, USA


Ellad Tadmor is a Professor of Aerospace Engineering and Mechanics at the University of Minnesota. He received his B.Sc. and M.Sc. in Mechanical Engineering from the Technion - Israel Institute of Technology in 1987 and 1991, and his Ph.D. from Brown University (USA) in 1996. He pioneered computer simulation methods and theories that span multiple length and time scales to predict the behavior of materials and nanodevices, including 2D materials, from their atomic structure. He has published over 70 papers in this area and two graduate-level textbooks. Professor Tadmor is the Director of the NSF Open Knowledgebase of Interatomic Models (OpenKIM), which is a web-based cyberinfrastructure tasked with developing standards and improving the reliability of atomistic simulations, and is on the Editorial Board of the Journal of Elasticity.


Addressing Industrial Needs for Atomistic Simulations through OpenKIM

Atomistic and multiscale simulations using empirical interatomic potentials (IPs) promise to address real-world industrial needs by reaching technologically relevant length and time scales. This is particularly true with recent developments of high-accuracy machine learning IPs. However, to be trusted in industry, atomistic simulations must be reliable both in their predictive ability and reproducibility. These issues are addressed by the Open Knowledgebase of Interatomic Models project ( OpenKIM curates IPs with full provenance control, issues them DOIs so that they can be cited in publications and retrieved for reproducibility needs, ensures their coding correctness using "Verification Checks," and tests them exhaustively using "KIM Tests" that compute a host of material properties. OpenKIM is integrated into major simulation packages (including ASE, DL_POLY, GULP, LAMMPS, and Quasicontinuum) allowing users to seamlessly use OpenKIM IPs and query their predictions (stored on in simulation pre- and post-processing steps.


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