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mary-0719 / Mary_T_Ajide_MLIP_Framework_Reactive_Dynamics_Hematite_Water_Interface

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Repository containing the workflow files, pseudocode, algorithm descriptions, and implementation skeletons used to construct the validated machine-learning interatomic potential framework for the reactive hematite–water interface

molecular-dynamics density-functional-theory computational-chemistry materials-science active-learning surface-chemistry machine-learning-interatomic-potentials water-splitting hematite oxide-water-interface reactive-dynamics machine-learning-forcefields
  • Updated Mar 6, 2026
  • Python

mary-0719 / Mary_T_Ajide_MLIP_Framework_Reactive_Dynamics_Hematite_Water_Interface_Training_Files

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Training dataset and workflow files for a validated machine-learning interatomic potential framework for reactive dynamics at the hematite–water interface.

molecular-dynamics density-functional-theory computational-chemistry materials-science active-learning machine-learning-interatomic-potentials hematite oxide-water-interface machine-learning-forcefields
  • Updated Mar 6, 2026

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