2024
DOI: 10.26434/chemrxiv-2024-5qsnt
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Transferable Machine Learning Interatomic Potential for Carbon Hydrogen Systems

Somayeh Faraji,
Mingjie Liu

Abstract: In this study, we developed a machine learning interatomic potential based on artificial neural networks (ANN) to model carbon-hydrogen (C-H) systems. The ANN potential was trained on a dataset of C-H clusters obtained through density functional theory (DFT) calculations. Through comprehensive evaluations against DFT results, including predictions of geometries and formation energies across 0D-3D systems comprising C and C-H, as well as modeling various chemical processes, the ANN potential demonstrated except… Show more

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