Abstract

This study integrated molecular dynamics (MD) simulations with machine learning techniques, specifically Linear, Ridge, and Support Vector Regression, to predict the thermodynamic properties of amorphous silicon (a-Si) under varying conditions. 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 (Formula presented.) values that exceeded 0.95 and minimal root-mean-square errors. The results reveal that the temperature and pressure significantly influenced the thermodynamic properties of the a-Si, while the cooling rate had a minor effect. The models generated isobaric and isothermal curves, which offered deeper insights into the thermodynamic behavior of the a-Si and complemented traditional MD simulations by providing a more efficient means to explore thermodynamic states. This work highlights the potential of machine learning to accelerate the study of materials by enabling faster exploration of thermodynamic behavior and the generation of additional data. This approach enhances the understanding of the equation of state of a-Si and opens new avenues for applying this hybrid modeling technique to other materials. © 2025 by the author.