ReaxTools Web 1.98

20250306: v1.98 Released! Reaction network filtering & Markdown output. Note: Clear saved data in browser settings if issues occur.

ReaxTools Pro simplifies reactive molecule dynamics analysis, offering seamless compatibility with LAMMPS, CP2K, GPUMD, and any program generating XYZ-style trajectories.

The software provides comprehensive visualization tools including:

Species, bond, atom type, and ring statistics
Smart reaction network filtering (Atom Economy + Betweenness Centrality)
Interactive reaction network visualization
Atom transfer and flow analysis tools
SMILES output and molecular structure drawing

Get started quickly: Load Example and run your first analysis.

Inputs

1. Select .lammpstrj or .xyz file:

2. Extra input options:

Console Outputs

Data Visualization

version 1.98: Smart reaction network filtering (Atom Economy + Betweenness Centrality), Markdown format report, improved UX with precursor/derivative terminology.

version 1.95: SMILES output and molecule hashes.

version 1.94: BugFixes

version 1.93: New parameters: -tv and -tr, can define new element types for atom tracking

version 1.92: Performance boost, web version now supports systems with >50,000 atoms

Author: Graphite Mail: chenhx_cpu@163.com