Molecular dynamics datasets for multiscale modelling of ferroelectric domain walls

This dataset contains the raw molecular dynamics data for the 180° and 90° ferroelectric domain-wall configurations used in the study “Multiscale Modelling of Ferroelectrics using a Physics-Informed Neural Network Driven by Molecular Dynamics Data: Parameter Identification and Field Reconstruction”. The files 180DW.xyz and 90DW.xyz contain the corresponding atomistic configurations. The molecular dynamics data were generated by Hikaru Auzuma and curated and deposited by Xuejian Wang.