Electrolyte chemistry, screened on real physics.
Redox windows, solubility, and stability for Li-ion and Na-ion electrolytes — computed with quantum methods and neural-network potentials. A flexible toolkit, not a funnel: screen one candidate in depth or sweep a library for the voltage stability window, on the same engine, before a cell is ever built.
What it looks like in practice.
The accuracy, stated plainly.
reduction windows
optimization
energies
temperature
Redox windows on demand
Oxidation and reduction potentials for electrolyte solvents and salts — the voltage stability window that decides whether a chemistry survives in a cell.
Temperature-aware solubility
A solubility model pretrained on AqSolDB and fine-tuned on BigSolDB with a temperature feature — solubility as it actually behaves across an operating range.
Bond dissociation energies
BDE prediction for degradation and stability questions, with a pre-trained fallback (alfabet) when a custom estimate is not needed.
NNP-accelerated geometry
Neural-network potentials (AIMNet2, MACE, ANI-2x) give fast, accurate geometries so a screen of many candidates stays tractable.
Screen the voltage window before you build the cell.
NovoMCP is open to a small group of PIs, postdocs, and research engineers. Tell us what you are working on.