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  1. examples examples Public

    Forked from Allen-Tildesley/examples

    Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Clone or downl…

    Fortran

  2. MLFF_OTP_hematite_water_interface MLFF_OTP_hematite_water_interface Public

    Python

  3. Mary_T_Ajide_MLIP_Framework_Reactive_Dynamics_Hematite_Water_Interface Mary_T_Ajide_MLIP_Framework_Reactive_Dynamics_Hematite_Water_Interface Public

    Repository containing the workflow files, pseudocode, algorithm descriptions, and implementation skeletons used to construct the validated machine-learning interatomic potential framework for the r…

    Python

  4. Mary_T_Ajide_MLIP_Framework_Reactive_Dynamics_Hematite_Water_Interface_Training_Files Mary_T_Ajide_MLIP_Framework_Reactive_Dynamics_Hematite_Water_Interface_Training_Files Public

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