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Materials informatics
The Open Materials 2024 dataset provides a large-scale, open-access collection of quantum-chemical atomistic simulations that encompasses diverse off-equilibrium crystal structures, thereby making machine-learning interatomic potentials more robust across different materials prediction tasks.
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Acknowledgements
The author thanks the University at Buffalo for providing start-up funds to support this work.
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Department of Materials Design and Innovation, University at Buffalo, Buffalo, NY, USA
Jiayu Peng
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- Jiayu Peng
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Correspondence to Jiayu Peng.
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Peng, J. Elevating universal interatomic potentials with large-scale off-equilibrium data. Nat Comput Sci (2026). https://doi.org/10.1038/s43588-026-00994-y
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DOI: https://doi.org/10.1038/s43588-026-00994-y
