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    Machine Learning for the Prediction of Thermodynamic Properties in Amorphous Silicon by Nicolás Amigo

    Published 2025-05-01
    “…The MD simulations provided a detailed dataset that captured the atomic-level behavior of the a-Si, which enabled exploration of how thermodynamic factors, such as the cooling rate, temperature, and pressure, affect the material’s density, internal energy, and enthalpy. Machine learning models were trained on this dataset and demonstrated exceptional predictive accuracy with <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msup><mi>R</mi><mn>2</mn></msup></semantics></math></inline-formula> values that exceeded 0.95 and minimal root-mean-square errors. …”
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