Concepedia

Machine-learned Interatomic Potentials

Machine-Learned Interatomic Potentials is a type of interatomic potential that employs machine learning models trained on quantum-mechanical reference data to approximate atomic interactions with near-first-principles accuracy while maintaining computational efficiency.

624

Publications

53.5K

Citations

1.6K

Authors

551

Institutions

Publications per year

2017–2026

598

Variants

Machine Learning Interatomic PotentialsMlips

Parents

Publications

624

Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics

Linfeng Zhang, Jiequn Han, Han Wang et al. · Physical Review Letters · 2018 · 2.2K citations · Full text

, , +17

ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost

Justin S. Smith, Olexandr Isayev, Adrián E. Roitberg · Chemical Science · 2017 · 2K citations · Full text

, , +17

E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials

Simon Batzner, Albert Musaelian, Lixin Sun et al. · Nature Communications · 2022 · 1.7K citations · Full text

, , +17

Perspective: Machine learning potentials for atomistic simulations

Jörg Behler · The Journal of Chemical Physics · 2016 · 1.5K citations · Full text

, , +13

Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials

Aidan P. Thompson, Laura Swiler, Christian Robert Trott et al. · Journal of Computational Physics · 2014 · 1.1K citations · Full text

, , +13

1–5 of 624

Authors

1.6K

  1. GC
    Gábor Cśanyi

    University of Cambridge, United Kingdom

    37 publications · 6.1K citations

    30

    h-index

  2. AV
    Alexander V. Shapeev

    Skolkovo Institute of Science and Technology, Russia

    25 publications · 3.6K citations

    23

    h-index

  3. VL
    Volker L. Deringer

    RWTH Aachen University, Germany

    24 publications · 2.7K citations

    21

    h-index

  4. OI
    Olexandr Isayev

    Carnegie Mellon University, United States

    20 publications · 3.6K citations

    16

    h-index

  5. BM
    Bohayra Mortazavi

    Leibniz University Hannover, Germany

    12 publications · 1.1K citations

    14

    h-index

1–5 of 1.6K

Institutions

551

  1. University of Cambridge

    Cambridge, United Kingdom

    40 h-index

    118 publications

    16.7K citations

  2. Skolkovo Institute of Science and Technology

    Skolkovo, Russia

    26 h-index

    73 publications

    8.3K citations

  3. Massachusetts Institute of Technology

    Cambridge, United States

    19 h-index

    64 publications

    7.4K citations

  4. École Polytechnique Fédérale de Lausanne

    Lausanne, Switzerland

    18 h-index

    47 publications

    7.7K citations

  5. Carnegie Mellon University

    Pittsburgh, United States

    18 h-index

    49 publications

    3.2K citations

  6. University of Warwick

    Coventry, United Kingdom

    18 h-index

    32 publications

    2.4K citations

  7. Ruhr University Bochum

    Bochum, Germany

    18 h-index

    42 publications

    7.1K citations

  8. Los Alamos National Laboratory

    Los Alamos, United States

    17 h-index

    110 publications

    8.2K citations

1–8 of 551

Venues

  1. The Journal of Chemical Physics

    61 publications · 5.7K citations

    33

    h-index

  2. npj Computational Materials

    37 publications · 2.9K citations

    31

    h-index

  3. Physical review. B./Physical review. B

    PRB · 35 publications · 5.1K citations

    26

    h-index

  4. Physical Review Materials

    28 publications · 1.8K citations

    22

    h-index

  5. Computational Materials Science

    22 publications · 1.9K citations

    18

    h-index

1–5