One platform for the full materials screening stack.
MaterSynq integrates structure generation, ML-accelerated relaxation, DFT validation, and ranked output into a single computational environment.
The four-stage simulation pipeline
Each stage is independently validated and feeds directly into the next — no export/import, no format conversion, no HPC queueing overhead.
Accuracy benchmarks
Benchmarked on held-out test structures from the same chemistries. All results represent internal validation against PBE+U DFT reference calculations.
| Metric | MaterSynq (MLIP stage) | DFT Reference | MAE |
|---|---|---|---|
| Formation energy (meV/atom) | 48 meV/atom | PBE+U ground truth | <5% relative |
| Surface energy (J/m²) | 0.08 J/m² | Slab-model DFT | ~6% relative |
| Phonon stability flag (TP rate) | — | Finite displacement DFT | >92% accuracy |
| Convex hull distance (meV/atom) | ±12 meV/atom | MP-compatible hull | ±12 meV/atom |
All benchmarks on held-out oxide test sets. Not peer-reviewed publications — internal validation results.
Scope: validated for Ni/Co/Mn-based layered oxide chemistries (R3̄m prototype). Not validated for LFP, sulfide, or fluoride cathode classes without additional MLIP training.
What you bring. What we compute.
The platform is designed for materials scientists — minimal setup, maximum output.
Researcher Inputs
- Composition range (e.g., NixMnyCozO₂, x+y+z=1)
- Target oxidation states and symmetry constraints
- Property targets: voltage window, thermal stability threshold
- Screening depth: Pilot (50 candidates) or Lab (400+)
- Custom PBE+U parameters (Lab and Enterprise tiers)
Platform Outputs
- Ranked candidate table with ΔHf, surface energy, stability flags
- Formation energies vs convex hull distance
- Surface termination energies for all Miller planes
- Phonon stability flags (dynamically unstable phases filtered)
- VASP POSCAR + CIF export files
- PDF summary report for experimental team handoff
Ready to run your first screening campaign?
Request access and get onboarded within 5 business days. We work with your specific cathode chemistry.