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Abstract
This paper introduces RadonPy, an open-source library automating all-atom classical molecular dynamics (MD) simulations for calculating polymer properties. The library calculated 15 properties for over 1000 amorphous polymers, comparing MD results with experimental data from PoLyInfo for validation. Machine learning calibrated biases and variance in MD calculations. RadonPy identified eight polymers with exceptionally high thermal conductivity, highlighting the potential for advancing polymer informatics through database construction.
Publisher
npj Computational Materials
Published On
Nov 08, 2022
Authors
Yoshihiro Hayashi, Junichiro Shiomi, Junko Morikawa, Ryo Yoshida
Tags
RadonPy
molecular dynamics
polymer properties
machine learning
thermal conductivity
amorphous polymers
database construction

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