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

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.