A graph convolutional network trained on hybrid MC/MD simulation snapshots predicts the potential energy of a NiCoCr medium-entropy alloy with R2 above 0.93 and MAPE around 2-5%.
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Graph neural network framework for energy mapping of hybrid monte-carlo molecular dynamics simulations of Medium Entropy Alloys
A graph convolutional network trained on hybrid MC/MD simulation snapshots predicts the potential energy of a NiCoCr medium-entropy alloy with R2 above 0.93 and MAPE around 2-5%.