Screen 400+ cathode candidates in a single campaign.
Replace serial synthesis-and-test cycles with a parallel computational screening run that ranks by stability, voltage plateau, and predicted thermal safety.
How cathode screening campaigns work
Define your composition space — for example, Ni-rich layered oxides with Co and Mn substitution. MaterSynq enumerates all symmetry-distinct prototype structures across that space, runs MLIP-accelerated pre-relaxation to filter geometrically unstable candidates, then applies DFT single-point calculations to the top-ranked pool.
Results arrive as a ranked stability table with synthesis-ready annotations: voltage plateau estimates derived from formation energy differences against the lithiated and delithiated phases, thermal safety proxy scores based on oxygen release onset calculations, and surface energy data for the dominant Miller planes.
Composition enumeration
AFLOW-style prototype enumeration generates all symmetry-distinct crystal variants within your specified chemistry range. No manual structure building.
MLIP pre-filter
Physics-informed neural potentials evaluate all candidates at 100× DFT speed. Geometrically unstable structures are eliminated before the expensive DFT stage.
Voltage and thermal scoring
Voltage plateau estimates (V vs Li/Li⁺) and oxygen release onset temperatures are calculated for top-ranked candidates, enabling direct experimental prioritization.
Experimental-ready export
Output includes VASP POSCAR files, CIF structures, a ranked CSV table, and a PDF summary — everything your synthesis team needs to start targeted experiments immediately.
"We were spending three to four months per composition just on the DFT setup and synthesis screening cycle. Running the Ni-rich NMC space through MaterSynq — 80 compositions in a single campaign — gave us a ranked candidate list with hull distances, phonon flags, and surface energies in three weeks. We went into synthesis with five targeted candidates instead of twenty undirected guesses."
Example: Ni-rich NMC composition space
Illustrative screening campaign across a Ni-rich layered oxide series. All data is synthetic — shown to demonstrate output format and column structure. Not experimental results.
| Formula | Space Group | ΔHf (meV/atom) | Voltage (V) | Surface E (J/m²) | Stability |
|---|---|---|---|---|---|
| Ni₀.₈Co₀.₁Mn₀.₁O₂ | R3̄m (#166) | -312 | 3.87 | 0.71 | ✓ Stable |
| Ni₀.₇Co₀.₁Mn₀.₂O₂ | R3̄m (#166) | -298 | 3.82 | 0.68 | ✓ Stable |
| Ni₀.₈Co₀.₂O₂ | R3̄m (#166) | -285 | 3.91 | 0.83 | ✓ Stable |
| Ni₀.₆Co₀.₂Mn₀.₂O₂ | R3̄m (#166) | -278 | 3.79 | 0.74 | ✓ Stable |
| Ni₀.₈Mn₀.₂O₂ | R3̄m (#166) | -241 | 3.76 | 0.95 | ⚠ Review |
| Ni₀.₇Co₀.₂Mn₀.₁O₂ | R3̄m (#166) | -267 | 3.85 | 0.77 | ✓ Stable |
| Ni₀.₈Co₀.₁Mn₀.₁O₂* | Cmca (#64) | -189 | 3.62 | 1.21 | ✗ Unstable |
| Ni₀.₅Co₀.₃Mn₀.₂O₂ | R3̄m (#166) | -253 | 3.74 | 0.81 | ✓ Stable |
| Ni₀.₆Co₀.₃Mn₀.₁O₂ | R3̄m (#166) | -248 | 3.78 | 0.79 | ✓ Stable |
| Ni₀.₇Mn₀.₃O₂ | C2/m (#12) | -196 | 3.68 | 1.08 | ✗ Unstable |
| Ni₀.₉Co₀.₁O₂ | R3̄m (#166) | -271 | 3.94 | 0.88 | ⚠ Review |
| Ni₀.₆Co₀.₁Mn₀.₃O₂ | R3̄m (#166) | -261 | 3.77 | 0.72 | ✓ Stable |
* Alternate polymorph. Synthetic illustrative data only — not experimental results. ΔHf values relative to convex hull reference.
Run your first cathode screening campaign.
Define your composition space and let MaterSynq enumerate, relax, and rank the candidates — in weeks, not months.