A Status Report on "Gold Standard" Machine-Learned Potentials for Water

被引:12
|
作者
Yu, Qi [1 ,2 ]
Qu, Chen
Houston, Paul L. [5 ,6 ]
Nandi, Apurba [1 ,2 ,3 ]
Pandey, Priyanka [1 ,2 ]
Conte, Riccardo [4 ]
Bowman, Joel M. [1 ,2 ]
机构
[1] Emory Univ, Dept Chem, Atlanta, GA 30322 USA
[2] Emory Univ, Cherry L Emerson Ctr Sci Computat, Atlanta, GA 30322 USA
[3] Univ Luxembourg, Dept Phys & Mat Sci, L-1511 Luxembourg, Luxembourg
[4] Univ Milan, Dipartimento Chim, I-20133 Milan, Italy
[5] Cornell Univ, Dept Chem & Chem Biol, Ithaca, NY 14853 USA
[6] Georgia Inst Technol, Dept Chem & Biochem, Atlanta, GA 30332 USA
来源
JOURNAL OF PHYSICAL CHEMISTRY LETTERS | 2023年 / 14卷 / 36期
关键词
AB-INITIO; SELF-DIFFUSION; ENERGY SURFACE; LIQUID WATER; QUANTUM; DYNAMICS; SIMULATIONS; CHEMISTRY; BREAKING; CLUSTERS;
D O I
10.1021/acs.jpclett.3c01791
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Owing to the central importance of water to life as well as its unusual properties, potentials for water have been the subject of extensive research over the past 50 years. Recently, five potentials based on different machine learning approaches have been reported that are at or near the "gold standard" CCSD(T) level of theory. The development of such high-level potentials enables efficient and accurate simulations of water systems using classical and quantum dynamical approaches. This Perspective serves as a status report of these potentials, focusing on their methodology and applications to water systems across different phases. Their performances on the energies of gas phase water clusters, as well as condensed phase structural and dynamical properties, are discussed.
引用
收藏
页码:8077 / 8087
页数:11
相关论文
共 50 条
  • [1] Machine-learned potentials for eucryptite: A systematic comparison
    Hill, Jorg-Rudiger
    Mannstadt, Wolfgang
    JOURNAL OF MATERIALS RESEARCH, 2023, 38 (24) : 5188 - 5197
  • [2] Machine-learned potentials for eucryptite: A systematic comparison
    Jörg-Rüdiger Hill
    Wolfgang Mannstadt
    Journal of Materials Research, 2023, 38 : 5188 - 5197
  • [3] How to validate machine-learned interatomic potentials
    Morrow, Joe D.
    Gardner, John L. A.
    Deringer, Volker L.
    JOURNAL OF CHEMICAL PHYSICS, 2023, 158 (12):
  • [4] Thawed Gaussian Wavepacket Dynamics with Δ-Machine-Learned Potentials
    Gherib, Rami
    Ryabinkin, Ilya G.
    Genin, Scott N.
    JOURNAL OF PHYSICAL CHEMISTRY A, 2024, 128 (42): : 9287 - 9301
  • [5] A theoretical case study of the generalization of machine-learned potentials
    Wang, Yangshuai
    Patel, Shashwat
    Ortner, Christoph
    Computer Methods in Applied Mechanics and Engineering, 2024, 422
  • [6] A theoretical case study of the generalization of machine-learned potentials
    Wang, Yangshuai
    Patel, Shashwat
    Ortner, Christoph
    COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 2024, 422
  • [7] A FRAMEWORK FOR A GENERALIZATION ANALYSIS OF MACHINE-LEARNED INTERATOMIC POTENTIALS
    Ortner, Christoph
    Wang, Yangshuai
    MULTISCALE MODELING & SIMULATION, 2023, 21 (03): : 1053 - 1080
  • [8] Simple machine-learned interatomic potentials for complex alloys
    Byggmastar, J.
    Nordlund, K.
    Djurabekova, F.
    PHYSICAL REVIEW MATERIALS, 2022, 6 (08)
  • [9] Machine-learned interatomic potentials: Recent developments and prospective applications
    Eyert, Volker
    Wormald, Jonathan
    Curtin, William A.
    Wimmer, Erich
    JOURNAL OF MATERIALS RESEARCH, 2023, 38 (24) : 5079 - 5094
  • [10] Machine-learned interatomic potentials for alloys and alloy phase diagrams
    Rosenbrock, Conrad W.
    Gubaev, Konstantin
    Shapeev, Alexander V.
    Partay, Livia B.
    Bernstein, Noam
    Csanyi, Gabor
    Hart, Gus L. W.
    NPJ COMPUTATIONAL MATERIALS, 2021, 7 (01)