Data and scripts for "Annealing-time-dependent surface roughness and defect evolution of Si(100) revealed by machine-learning molecular dynamics"

This dataset contains the processed data and analysis scripts supporting the manuscript “Annealing-time-dependent surface roughness and defect evolution of Si(100) revealed by machine-learning molecular dynamics”. The data include GPUMD input files, representative Si(100) structures, processed roughness time-series data, local roughness maps, defect-count and defect-density data, Wigner–Seitz point-defect statistics, RDF data, atom-resolved defect-property statistics, and Python/OVITO scripts used for data analysis and figure generation. Large raw trajectory files are not included because of their file size but are available from the corresponding author upon reasonable request.