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Open computational materials science

Nature Materials volume 23, pages 16–17 (2024)Cite this article

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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.

References

  1. Lejaeghere, K. et al. Science 351, aad3000 (2016).

    Article  Google Scholar 

  2. Dunn, A., Wang, Q., Ganose, A., Dopp, D. & Jain, A. npj Comput. Mater. 6, 138 (2020).

    Article  Google Scholar 

  3. Artrith, N. et al. Nat. Chem. 13, 505–508 (2021).

    Article  CAS  Google Scholar 

  4. Coudert, F.-X. Chem. Mater. 29, 2615–2617 (2017).

    Article  CAS  Google Scholar 

  5. Wilkinson, M. D. et al. Sci. Data 3, 160018 (2016).

    Article  Google Scholar 

  6. Draxl, C. & Scheffler, M. J. Phys. Mater. 2, 036001 (2019).

    Article  CAS  Google Scholar 

  7. Talirz, L. et al. Sci. Data 7, 299 (2020).

    Article  Google Scholar 

  8. Hjorth Larsen, A. et al. J. Phys. Condens. Matter 29, 273002 (2017).

    Article  Google Scholar 

  9. Ong, S. P. et al. Comput. Mater. Sci. 68, 314–319 (2013).

    Article  CAS  Google Scholar 

  10. Huber, S. P. et al. Sci. Data 7, 300 (2020).

    Article  Google Scholar 

Download references

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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

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  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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