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large-scale MD simulations, ideally with LAMMPS, demonstrated via corresponding roles in publications Experience with density functional theory (DFT) calculations, ideally with VASP, demonstrated via
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machine-learning surrogate models capable of delivering near-DFT (density functional theory) accuracy in just a few CPU seconds per structure. This approach will enable the high-throughput screening of tens
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for the new green steels compositions, including impurities and tramp elements. These models should enable density-functional-theory (DFT) accurate large scale atomistic simulations of defects including
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