Concepedia

Materials Structure Prediction

Materials Structure Prediction is a computational methodology within materials science that identifies the most stable atomic arrangements of a given material by predicting its crystal structure from chemical composition and physical principles.

695

Publications

46.6K

Citations

2.3K

Authors

778

Institutions

Publications per year

2017–2026

442

Parents

Publications

695

Theoretical predictions of structure and related properties of intermetallics

D. G. Pettifor · Materials Science and Technology · 1992 · 2K citations

, , +17

Machine learning in materials informatics: recent applications and prospects

Rampi Ramprasad, Rohit Batra, Ghanshyam Pilania et al. · npj Computational Materials · 2017 · 1.8K citations · Full text

, , +17

<i>Ab initio</i>random structure searching

Chris J. Pickard, R. J. Needs · Journal of Physics Condensed Matter · 2011 · 1.2K citations · Full text

, , +17

Scaling deep learning for materials discovery

Amil Merchant, Simon Batzner, Samuel S. Schoenholz et al. · Nature · 2023 · 1.2K citations · Full text

, , +17

Computational Alchemy: The Search for New Superhard Materials

David M. Teter · MRS Bulletin · 1998 · 978 citations

, , +10

1–5 of 695

Authors

2.3K

  1. AR
    Artem R. Oganov

    Skolkovo Institute of Science and Technology, Russia

    11 publications · 991 citations

    11

    h-index

  2. YM
    Yanming Ma

    Jilin University, China

    11 publications · 2.4K citations

    11

    h-index

  3. CW
    Cai‐Zhuang Wang

    Iowa State University, United States

    7 publications · 120 citations

    10

    h-index

  4. AB
    A. Bouhemadou

    University Ferhat Abbas of Setif, Algeria

    8 publications · 250 citations

    8

    h-index

  5. JC
    J. Christian Schön

    Max Planck Institute for Solid State Research, Germany

    8 publications · 276 citations

    8

    h-index

1–5 of 2.3K

Institutions

778

  1. Centre National de la Recherche Scientifique

    Paris, France

    22 h-index

    62 publications

    5.2K citations

  2. Jilin University

    Changchun, China

    19 h-index

    87 publications

    12.2K citations

  3. University of Cambridge

    Cambridge, United Kingdom

    17 h-index

    51 publications

    7K citations

  4. Northwestern University

    Evanston, United States

    14 h-index

    44 publications

    3.2K citations

  5. Lawrence Berkeley National Laboratory

    Berkeley, United States

    13 h-index

    28 publications

    1.4K citations

  6. National Institute for Materials Science

    Tsukuba, Japan

    13 h-index

    30 publications

    1.9K citations

  7. Los Alamos National Laboratory

    Los Alamos, United States

    13 h-index

    28 publications

    4.6K citations

  8. Chinese Academy of Sciences

    Beijing, China

    12 h-index

    19 publications

    963 citations

1–8 of 778

Venues

  1. The Journal of Physical Chemistry C

    25 publications · 1.1K citations

    19

    h-index

  2. Computational Materials Science

    24 publications · 1.2K citations

    18

    h-index

  3. npj Computational Materials

    19 publications · 2.7K citations

    18

    h-index

  4. The Journal of Chemical Physics

    18 publications · 1.2K citations

    16

    h-index

  5. Chemistry of Materials

    18 publications · 2.3K citations

    16

    h-index

1–5