<p>Variations in the diamond tool rake angle affect cutting forces, chip formation, subsurface damage, and stress distribution. Researchers have diverse opinions on the optimal rake angles for best performance, and there is a need for further understanding of the mechanisms involved in material removal employing various analysis techniques. This study investigates the effects of different diamond tool rake angles (ranging 0 to − 55°) on the nanometric cutting of single-crystal silicon using molecular dynamics (MD) simulation. Using Tersoff potential and various analysis techniques, the study examined atomic interactions, phase transformations, chip formation, and dislocation patterns. The results revealed that a − 45° rake angle produced the best surface quality with optimal dislocation distribution and minimal subsurface damage, and the 0° rake angle resulted in the least subsurface damage and highest material removal rate. Tools with rake angles of − 25°, − 35°, and − 55° showed increased phase transformation and subsurface damage. The research confirmed that the rake angle significantly influences the material removal mechanism and surface quality. The study highlights the importance of optimising rake angle to enhance surface quality, improve material removal efficiency, control subsurface damage, and enable ductile-regime machining.</p> Graphical Abstract <p></p>