Pure Rust · WASM 504 KB · 99.7% RDKit-accurate LogP — change the SMILES below or pick an example ↓ pip install chematic
Batch Report
One SMILES per line → download a self-contained HTML report (same as Python chematic.report())
Molecular Dynamics & Electrostatics
⚗ MD simulation and Coulomb energy are experimental — suitable for screening, not publication-grade accuracy.
Coulomb Energy
Direct Coulomb interaction energy using Gasteiger partial charges.
Molecular Dynamics (NVT)
Run short MD simulation at 300 K with Berendsen temperature control.
Geometry Optimization (DREIDING)
Minimize geometry using DREIDING force field parameters.
Energy Breakdown
Visual analysis of energy components from last calculation.
Run a calculation above to see energy breakdown.
MMFF94 Force Field Optimization
Full Halgren 1996 MMFF94: bond / angle / torsion / vdW / electrostatic energy terms.
Force Field Comparison
Compare DREIDING vs MMFF94 optimization on the same molecule.
Torsion Scan (MMFF94)
Rotate a dihedral angle from 0° to 360° and plot the MMFF94 energy landscape.