Know if your electrolyte will fail - before you synthesize it
Avoid weeks of synthesis and testing on unstable candidates. 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: water as solute not supported (ALPB self-solvation artifacts). For organic electrolytes, production-ready.
Use this when you need to
Built for teams developing Li-ion, solid-state, and next-generation battery systems.
Screen electrolyte candidates against target voltage windows
Avoid weeks of synthesis on molecules that won't survive in-cell
Compare stability across reference electrodes and battery chemistries
Triage candidates computationally before committing to cell testing
Predict stability in 90 seconds - not weeks of synthesis
0.003 V MAE. Five reference electrodes. Four voltage windows.