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interfacial-science

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mary-0719 / Mary_T_Ajide_AIM2E-HOPG-MLFF-Datasets

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Open machine-learning force field (MLFF) training datasets for pristine, defect-engineered, doped, and interfacial HOPG systems generated from first-principles Density Functional Theory (DFT) calculations.

machine-learning dft graphite molecular-dynamics density-functional-theory computational-chemistry graphene materials-science materials-informatics atomistic-simulations training-dataset computational-materials graphene-nanoribbons mlff machine-learning-force-fields hopg aim2e carbon-materials water-interface interfacial-science
  • Updated Aug 1, 2026

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