Supplement Number 5

https://doi.org/10.60893/figshare.jcp.30143068

software

posted on 2025-10-10, 12:07 authored by Lingfeng Gui, Evangelos Tsochantaris, Kieran Nehil-Puleo, Peter Cummings, Clare McCabe

A Python script named astimator.py facilitating the estimation of viscosity and the acceleration amplitude corresponding to a relative deviation of 15% using the machine learning models trained in this work

History

Related Materials

1.
DOI - Is supplement to On the choice of acceleration amplitude for predicting shear viscosity using the periodic perturbation method

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Keywords

Periodic perturbation method Non-equilibrium molecular dynamics Organic liquids Machine learning Shear viscosity

Licence

CC BY 4.0