Structure Analysis

Radial Distribution Function

Compute and plot the RDF from one or more trajectory files:

rdf trajectory.xyz
rdf traj1.xyz traj2.xyz traj3.xyz   # Overlay multiple trajectories

Supported formats: .xyz, LAMMPS dump (.lmp).

The tool automatically:

  • Detects all element pairs present in the trajectory

  • Selects predicted pairs (cation-anion) for complex multi-component systems, or all available pairs for simple systems

  • Applies a moving-average smoothing (window = 10 bins)

  • Saves the figure as rdf.png

Structure analysis

General structural analysis (coordination numbers, bond lengths, angles):

structure_analysis trajectory.xyz

Molecular dynamics statistics

Plot energy, temperature, pressure, and volume from MD runs:

plot_md_stats          # Generic MD stats
plot_vasp_md           # VASP OUTCAR / vasprun.xml
plot_lammps_md         # LAMMPS log file