Commentaries

• The transformative capability of quantum-accurate machine learning interatomic potentials
  
  Alfredo A. Correa¹; Sebastien Hamel^{1
  1}Quantum Simulations Group, Physics Division, Lawrence Livermore National Laboratory, Livermore, CA 94550, USA
  
  Commentary on
  K. Nguyen-Cong, J. T. Willman, J. M. Gonzalez, A. S. Williams, A. B. Belonoshko, S. G. Moore, A. P. Thompson, M. A. Wood, J. H. Eggert, M. Millot, L. A. Zepeda-Ruiz and I. I. Oleynik, “Extreme metastability of diamond and its transformation to the BC8 post-diamond phase of carbon”, J. Phys. Chem. Lett., 15(4):1152-1160 (2024)
  
  KIM REVIEW, Volume 3, Article 01, 2025
  Published: May 28, 2025
  
  
• From GAP to ACE to MACE
  
  Noam Bernstein
  Center for Materials Physics and Technology, U. S. Naval Research Laboratory, Washington, D.C.
  
  Commentary on
  A. P. Bartók, M. C. Payne, R. Kondor, and G. Csányi, “Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons”, Phys. Rev. Lett., 104:136403 (2010)
  I. Batatia, D. P. Kovács, G. Simm, C. Ortner, and G. Csányi, “MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields”, Adv. Neural. Inf. Process. Syst., 35:11423 (2022)
  
  KIM REVIEW, Volume 2, Article 05, 2024
  Published: October 6, 2024
  
  
• Present and future of atomistic simulations of dislocation plasticity
  
  Francesco Maresca¹; Erik van der Giessen^{2
  1}Engineering and Technology Institute Groningen, University of Groningen, the Netherlands
  ²Zernike Institute for Advanced Materials, University of Groningen, the Netherlands
  
  Commentary on
  L.A. Zepeda-Ruiz, A. Stukowski, T. Oppelstrup, N. Bertin, N.R. Barton, R. Freitas and V.V. Bulatov, “Atomistic insights into metal hardening”, Nature Materials, 20:315-320 (2021)
  
  KIM REVIEW, Volume 2, Article 04, 2024
  Published: April 26, 2024
  
  
• Boltzmann Generators and the New Frontier of Computational Sampling in Many-Body Systems
  
  Alessandro Coretti¹; Sebastian Falkner¹; Jan Weinreich¹; Christoph Dellago¹; O. Anatole von Lilienfeld^{2
  1}Faculty of Physics, University of Vienna, Austria
  ²Vector Institute and Departments of Chemistry and Materials Science and Engineering, University of Toronto, Canada
  
  Commentary on
  F. Noé, S. Olsson, J. Köhler and H. Wu, “Boltzmann generators: Sampling equilibrium states of many-body systems with deep learning”, Science, 365:6457 (2019)
  
  KIM REVIEW, Volume 2, Article 03, 2024
  Published: April 22, 2024
  
  
• Ultra-sensitive binding response: Superselectivity and the role of combinatorial entropy in binding
  
  Stefano Angioletti-Uberti¹; Tine Curk^{2
  1}Department of Materials, Imperial College London, UK
  ²Department of Materials Science and Engineering, Johns Hopkins University, USA
  
  Commentary on
  F. Martinez-Veracoechea and D. Frenkel, “Designing super selectivity in multivalent nano-particle binding”, PNAS, 108:10963 (2011)
  
  KIM REVIEW, Volume 2, Article 02, 2024
  Published: February 6, 2024
  
  
• ParSplice: strong exa-scaling of molecular dynamics
  
  Thomas Swinburne
  CNRS and CINaM, Aix-Marseille Université, France
  
  Commentary on
  D. Perez, E. D. Cubuk, A. Waterland, E. Kaxiras, and A. F. Voter, “Long-time dynamics through parallel trajectory splicing”, J. Chem. Theory and Comput. 12:18–28 (2016)
  
  KIM REVIEW, Volume 2, Article 01, 2024
  Published: February 1, 2024
  
  
• On the Atomic Cluster Expansion: interatomic potentials and beyond
  
  Christoph Ortner
  Department of Mathematics, University of British Columbia, Canada
  
  Commentary on
  R. Drautz, “Atomic cluster expansion for accurate and transferable interatomic potentials”, Phys. Rev. B, 99:014104 (2019)
  
  KIM REVIEW, Volume 1, Article 01, 2023
  Published: August 8, 2023
  
  

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Coming Soon

• Commentary on K. Koga et al., 'Formation of ordered ice nanotubes inside carbon nanotubes', Nature, 412:802—805 (2001)
  
  
• Commentary on H. Jung et al., 'Machine-guided path sampling to discover mechanisms of molecular self-organization', Nat. Comput. Sci., 3:334—345 (2023)
  
  
• Commentary on L. Nguyen et al., 'Coarse-grained simulations of bacterial cell wall growth reveal that local coordination alone can be sufficient to maintain rod shape', PNAS, 112:28— E3689-E3698 (2015)