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Supplementary initial and final MD configurations for the manuscript: General-purpose machine-learned potential for 16 elemental metals and their alloys

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https://zenodo.org/record/13951867
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资源简介:
Extended XYZ files for the initial and final configurations of the molecular dynamics simulations from the article 'General-purpose machine-learned potential for 16 elemental metals and their alloys' (https://arxiv.org/abs/2311.04732). The Supplementary Data is contained in the folder named:1) Polycrystalline-MoTaVW:  The plasticity MD simulations in multi-principal element alloys. 2) MoTaVW-radiation: The primary radiation damage MD simulations in multi-principal element alloys. 3) Goldene: Comparisons between UNEP-v1 and EAM models in MD simulations. 4) NiAlMo: Comparisons between UNEP-v1 and EAM models in MCMD simulations.5) AlCrCuNiV: Comparisons between UNEP-v1 and EAM models in MCMD simulations.
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2024-10-19
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