MD data for the study of molecular dynamics inferred transfer learning models for finite‐strain hyperelasticity of monoclinic crystals: Sobolev training and validations against physical constraints

Published: 27 April 2022| Version 1 | DOI: 10.17632/tgyg9xvck5.1
Contributor:
Puhan Zhao

Description

The set contains data from 15 iaothermal molecular dynamics simulations of uniaxial compression/tension, biaxial compression, and pure shear. This data set has been used as training data for a machine learning model. Details can be found in the literature: 10.1002/nme.6992. Note: the potential energy in the dataset is the total potential energy of the system. Number of molecules for each system can be found in the literature.

Files

Steps to reproduce

The MD system contains beta-HMX crystal in the P21/n space group setting. Details of the simulations can be found in the literature: 10.1002/nme.6992.

Institutions

University of Missouri Columbia, Columbia University

Categories

Molecular Dynamics Study, Data-Driven Learning

Licence