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Below is a list of key publications related to KIM that describe the project, extensions to the OpenKIM framework, and significant use of KIM capabilities to do science. (The list does not include publications that only use a KIM model in a simulation.) Publications are listed in reverse order starting with the most recent. Links are provided to the full text where available and a news item on the publication.
M. Wen, Y. Afshar, R. S. Elliott and E. B. Tadmor, "KLIFF: A framework to develop physics-based and machine learning interatomic potentials", Computer Physics Communications, 272, 108218 (2022).
article | news
D. S. Karls, M. Bierbaum, A. A. Alemi, R. S. Elliott, J. P. Sethna and E. B. Tadmor, "The OpenKIM processing pipeline: A cloud-based automatic material property computation engine", Journal of Chemical Physics, 153, 064104 (2020).
article | news
M. Wen and E. B. Tadmor, "Uncertainty quantification in molecular simulations with dropout neural network potentials", npj Computational Materials, 6, 124 (2020).
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E. van der Giessen et al., "Roadmap on multiscale materials modeling", Modelling and Simulation in Materials Science and Engineering, 28, 043001 (2020).
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M. Wen, S. N. Shirodkar, P. Plechac, E. Kaxiras, R. S. Elliott and E. B. Tadmor, "A force-matching Stillinger-Weber potential for MoS2: Parameterization and Fisher information theory based sensitivity analysis", Journal of Applied Physics, 122, 244301 (2017).
article | news
N. C. Admal, J. Marian, G. Po, "The atomistic representation of first strain-gradient elastic tensors", Journal of the Mechanics and Physics of Solids, 99, 93-115 (2017).
article | news
M. Wen, J. Li, P. Brommer, R. S. Elliott, J. P. Sethna and E. B. Tadmor, "A KIM-compliant potfit for fitting sloppy interatomic potentials: application to the EDIP model for silicon", Modelling and Simulations in Materials Science and Engineering, 25, 014001 (2017).
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D. S. Karls, Transferability of Empirical Potentials and the Knowledgebase of Interatomic Models, PhD dissertation, University of Minnesota (2016).
dissertation | news
M. Wen, S. M. Whalen, R. S. Elliott and E. B. Tadmor, "Interpolation Effects in Tabulated Interatomic Potentials", Modelling and Simulations in Materials Science and Engineering, 23, 074008 (2015).
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E. B. Tadmor, R. S. Elliott, S. R. Phillpot and and S. B. Sinnott, "NSF Cyberinfrastructures: A New Paradigm for Advancing Materials Simulations", Current Opinion in Solid State & Materials Sciences, 17, 298-304 (2013).
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E. B. Tadmor, R. S. Elliott, J. P. Sethna, R. E. Miller and C. A. Becker, "The Potential of Atomistic Simulations and the Knowledgebase of Interatomic Models" JOM, 63, 17 (2011).
article | news