We found out the electrolyte wouldn't survive 4.2V — after synthesis
Without a DFT setup, without a separate redox calculation pipeline, without waiting for a computational chemistry contractor. Provide a SMILES and a target voltage window. Get oxidation and reduction potentials in under 90 seconds.
“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.
Know before you synthesize
0.003 V MAE. Under 90 seconds. Sign up and screen your first electrolyte.