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Open computational materials science

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The materials modelling community is emerging as a champion for reproducible and reusable science. Aron Walsh discusses how FAIR databases, collaborative codes and transparent workflows are advancing this movement.

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Fig. 1: Illustration of a hypothetical ‘defect information file’, which is human and computer readable, while summarizing information collated from a defect calculation workflow.
Fig. 2: Illustration of a reproducibility review as part of the publication process.

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Authors and Affiliations

  1. Department of Materials, Imperial College London, London, UK

    Aron Walsh

  2. Department of Physics, Ewha Womans University, Seoul, South Korea

    Aron Walsh

Authors
  1. Aron Walsh
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Correspondence to Aron Walsh.

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The author declares no competing interests.

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Walsh, A. Open computational materials science. Nat. Mater. 23, 16–17 (2024). https://doi.org/10.1038/s41563-023-01699-7

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