Trajectory

MSD / diffusion (the orbit icon) averages |r(t₀+Δt) − r(t₀)|² over all atoms and time origins after unwrapping across periodic boundaries (LAMMPS xu/yu/zu coordinates are taken as already unwrapped), decomposes by element and fits D = slope / 2d over an adjustable lag window; the lag axis is in frames unless the file records a timestep or you enter one. Analyses use the selected frame window (zero-based start, exclusive end), including indexed trajectories. Time-window controls appear when every frame has a known, increasing physical time. VACF / vibrational DOS shares those controls. RDF averages every element pair's g(r) over a capped sample of frames, each normalised by its own cell volume (so NPT runs work), and reads the first-shell position and coordination numbers off each curve. Analysis tables export curves as CSV; RDF also exports JSON with shell summaries, coordination numbers, source metadata, sampled frames, units, cutoff and binning. The info pane reports mean ± σ, range and least-squares drift for up to eight prioritised properties so equilibration can be judged at a glance.