Emerging Trends in Molecular Dynamics Simulations and Machine Learning I

Presentations

• Towards Large-scale Quantum Accuracy Materials Simulations

  ORAL · Invited

  March 4, 2024, 12:30 PM – March 4, 2024, 1:06 PM

  Presenters

  • Vikram Gavini

    University of Michigan, Universityof Michigan

  Authors

  • Vikram Gavini

    University of Michigan, Universityof Michigan

  • Sambit Das

    University of Michigan

  • Bikash S Kanungo

    University of Michigan

  • Paul Zimmerman

    University of Michigan

  View abstract →

• Quantum-accurate large-scale atomistic simulation of materials with LAMMPS and FitSNAP

  ORAL

  March 4, 2024, 1:06 PM – March 4, 2024, 1:18 PM

  Publication: [1] A. P. Thompson, H. M. Aktulga, R. Berger, D. S. Bolintineanu, W. M. Brown, P. S. Crozier, P. J. in 't Veld, A. Kohlmeyer, S. G. Moore, T. D. Nguyen, R. Shan, M. J. Stevens, J. Tranchida, C. Trott, and S. J. Plimpton, Comp. Phys. Comm., 271:108171, 2022. DOI 10.1016/j.cpc.2021.108171 (URL https://www.lammps.org)
  [2] A. P. Thompson, L. P. Swiler, C. R. Trott, S. M. Foiles, and G. J. Tucker, J. Comp. Phys., 285:316, 2015. http://dx.doi.org/10.1016/j.jcp.2014.12.018
  [3] A. Rohskopf, C. Sievers, N. Lubbers , M. A. Cusentino, J. Goff, J. Janssen, M. McCarthy, D. Montes de Oca Zapiain, S. Nikolov, K. Sargsyan, D. Sema, E. Sikorski, L. Williams, A. P. Thompson, and M. A. Wood, Journal of Open Source Software 8, 5118 (2023). DOI 10.21105/joss.05118 (URL https://fitsnap.github.io)

  Presenters

  • Aidan P Thompson

    Sandia National Laboratories

  Authors

  • Aidan P Thompson

    Sandia National Laboratories

  View abstract →

• Benchmarking anharmonicity in machine learned interatomic potentials

  ORAL

  March 4, 2024, 1:18 PM – March 4, 2024, 1:30 PM

  Presenters

  • Sasaank Bandi

    Columbia University

  Authors

  • Sasaank Bandi

    Columbia University

  • Chao Jiang

    Idaho National Laboratory

  • Chris A Marianetti

    Columbia University

  View abstract →

• Modeling Atomic Structure of Platinum Deposition on Graphene with Machine Learning Interatomic Potentials

  ORAL

  March 4, 2024, 1:30 PM – March 4, 2024, 1:42 PM

  Presenters

  • Akram Ibrahim

    University of Maryland Baltimore County

  Authors

  • Akram Ibrahim

    University of Maryland Baltimore County

  • Ahmed H Abdelaziz

    University of Maryland Baltimore County

  • Mahmooda Sultana

    NASA Goddard Space Flight Center

  • Can Ataca

    University of Maryland, Baltimore County

  View abstract →

• Extracting Catalytic Reaction Mechanisms from Large-Scale Simulations Accelerated by Machine Learning Interatomic Potentials

  ORAL

  March 4, 2024, 1:42 PM – March 4, 2024, 1:54 PM

  Publication: arXiv:2204.12573

  Presenters

  • Anders Johansson

    Harvard University

  Authors

  • Anders Johansson

    Harvard University

  • Cameron J Owen

    Harvard University

  • Boris Kozinsky

    Harvard University

  View abstract →

• The quest for spin crossover molecules for low-power nonvolatile memory applications

  ORAL · Invited

  March 4, 2024, 1:54 PM – March 4, 2024, 2:30 PM

  Presenters

  • Talat S Rahman

    University of Central Florida

  Authors

  • Talat S Rahman

    University of Central Florida

  View abstract →

• Machine-Learning Potentials for All-Atom Simulation of CO₂’sChemisorption

  ORAL

  March 4, 2024, 2:30 PM – March 4, 2024, 2:42 PM

  Presenters

  • Binquan Luan

    IBM TJ Watson Research Center

  Authors

  • Binquan Luan

    IBM TJ Watson Research Center

  • Carine Dos Santos

    IBM Research Brazil

  • Rodrigo Neumann Barros Ferreira

    IBM Research, IBM Research Brazil

  • Mathias B Steiner

    IBM Research - Brazil, IBM Research

  View abstract →

• Machine Learning-Based Predictions of Threshold Displacement Energy in Materials

  ORAL

  March 4, 2024, 2:42 PM – March 4, 2024, 2:54 PM

  Presenters

  • Rosty B Martinez Duque

    Oklahoma State University-Stillwater

  Authors

  • Rosty B Martinez Duque

    Oklahoma State University-Stillwater

  • Mario F Borunda

    Oklahoma State University-Stillwater, Oklahoma State University

  • Arman Duha

    Oklahoma State University

  View abstract →

• Investigating MXene properties via simulated surface acoustic waves

  ORAL

  March 4, 2024, 2:54 PM – March 4, 2024, 3:06 PM

  Presenters

  • Parker K Hamilton

    University of Couthern California

  Authors

  • Parker K Hamilton

    University of Couthern California

  • Remi Dingreville

    Sandia National Laboratories

  • Rajiv K Kalia

    University of Southern California, Univ of Southern California

  • Ryan R Wixom

    Sandia National Laboratories

  View abstract →

• Abstract Withdrawn

  ORAL Withdrawn

  March 4, 2024, 3:06 PM – March 4, 2024, 3:18 PM

  View abstract →

• Merging Quantum Mechanics with Machine Learning for Navigating Chemical Space

  ORAL

  March 4, 2024, 3:18 PM – March 4, 2024, 3:30 PM

  Publication: Santosh Adhikari, Jacob Clary, Ravishankar Sundararaman, Charles Musgrave, Derek Vigil-Fowler, Christopher Sutton, "Accurate Prediction of HSE06 Band Structures for a Diverse Set of Materials Using Δ-Learning", Chemistry of Materials, https://doi.org/10.1021/acs.chemmater.3c01131, 2023.
  
  
  William J. Baldwin, Xia Liang, Johan Klarbring, Milos Dubajic, David Dell'Angelo, Christopher Sutton, Claudia Caddeo, Samuel D. Stranks, Alessandro Mattoni, Aron Walsh, Gábor Csányi, "Dynamic Local Structure in Caesium Lead Iodide: Spatial Correlation and Transient Domains", Small, https://doi.org/10.1002/smll.202303565, 2023.
  
  
  Nima Karimitari, William Baldwin, Zachary Bare, Gabor Csanyi, Christopher Sutton "A General Machine Learning Force field for Structure Prediction of 2D Organic-Inorganic Perovskites", In preparation, 2023.

  Presenters

  • Christopher Sutton

    University of South Carolina

  Authors

  • Christopher Sutton

    University of South Carolina

  View abstract →