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Showing 1 to 2 of 2 for “"OXYGEN (CHEMICAL ELEMENTS)"”.

  1. Machine Learning Interatomic Potentials to Predict Bond Dissociation Energies

    … to compounds containing carbon, hydrogen and oxygen chemical elements. To verify its transferability, we evaluate this model on several independent datasets and compare its performance to a general-purpose ANI-2x interatomic potential, which is only applicable to closed-shell structures. …

    cambridge Repository record for Machine Learning Interatomic Potentials to Predict Bond Dissociation Energies (opens in a new tab)