Know if your electrolyte survives - before you synthesize it
Rule unstable candidates out before weeks of synthesis and testing. Provide a SMILES and a target voltage window. Get oxidation and reduction potentials in under 90 seconds, with per-class calibration accurate to 0.003 V for nitriles.
“Is ethylene carbonate stable above 4.2 volts vs Li/Li⁺?”
How it works
Provide SMILES and target voltage
Specify the electrolyte molecule, target voltage window, and reference electrode (SHE, Li/Li⁺, Ag/AgCl, SCE, or Fc/Fc⁺). The tool auto-detects the molecular class for per-class calibration.
Five-step xTB thermodynamic cycle
Neutral optimization, cation, anion, vertical IP, vertical EA - all automated. Per-class SMARTS-detected calibration runs automatically. The response reports which calibration fired.
Stability verdict with calibration context
Oxidation and reduction potentials against your chosen reference. Stability flags for four voltage windows (standard Li-ion, high-voltage, solid-state, Na-ion). Clear pass/fail with the calibration class that was applied.
Proof
Ethylene carbonate: oxidation 5.51 V vs Li/Li⁺, reduction 0.67 V - stable in standard and high-voltage windows.
Nitrile class MAE: 0.003 V (26 reference molecules). Sulfone class MAE: 0.019 V. Carbonate oxidation MAE: 0.318 V (useful for screening, flag for characterization).
Per-class SMARTS-detected calibration runs automatically. Five reference electrodes: SHE, Li/Li⁺, Ag/AgCl, SCE, Fc/Fc⁺.
Boundary: validated for organic electrolytes, production-ready. Water as solute falls outside scope (ALPB self-solvation artifacts).
Use this when you need to
Built for teams developing Li-ion, solid-state, and Na-ion battery systems.
Screen electrolyte candidates against target voltage windows
Rule out molecules that fail in-cell before weeks of synthesis
Compare stability across reference electrodes and battery chemistries
Triage candidates computationally before committing to cell testing
Predict stability in 90 seconds
0.003 V MAE. Five reference electrodes. Four voltage windows.