RadonPy:automated physical property calculation using all-atom classical molecular dynamics simulations for polymer informatics

The spread of data-driven materials research has increased the need for systematically designed materials property databases.However,the development of polymer databases has lagged far behind other material systems.We present RadonPy,an open-source library that can automate the complete process of all-atom classical molecular dynamics(MD)simulations applicable to a wide variety of polymeric materials.Herein,15 different properties were calculated for more than 1000 amorphous polymers.The MD-calculated properties were systematically compared with experimental data to validate the calculation conditions;the bias and variance in the MD-calculated properties were successfully calibrated by a machine learning technique.During the high-throughput data production,we identified eight amorphous polymers with extremely high thermal conductivity(>0.4 W∙m^(–1)∙K^(–1))and their underlying mechanisms.Similar to the advancement of materials informatics since the advent of computational property databases for inorganic crystals,database construction using RadonPy will promote the development of polymer informatics.