Battery Electrolyte Density Benchmark (Na-ion and Zn-ion)

[KMNitesh05]

Summary

Benchmark of the equilibrium density of 48 battery electrolyte liquids using NPT MD, compared to experimental values.

The dataset spans two battery chemistries:

25 Na-ion electrolytes: NaPF₆, NaOTf, NaTFSI, and KPF₆ salts in DME, diglyme, TGDME, and PC solvents at 0.1–1.3 M concentrations, plus 6 pure solvents (DME, diglyme, TGDME, PC, diethylene glycol, dimethyl carbonate).
23 Zn-ion electrolytes: ZnTFSI₂ in EMC and glyme solvents (G1–G4) at 0.5–1.5 molal, including dual-salt systems with LiTFSI, KTFSI, and MgTFSI₂ additives.

Systems range from ~990 atoms (pure solvents) to ~2800 atoms (glyme electrolytes). Starting structures are pre-equilibrated from classical MD.

Metrics:
MAE of density (g/cm³)
RMSE of density (g/cm³)
MAPE of density (%)

Interactive features

Parity plot of predicted vs. experimental density for all 48 systems (hover shows system name and category)
Separate parity plots for Na-ion and Zn-ion subsets
Metrics table (MAE, RMSE, MAPE per model)

Category

Physicality

Data availability

48 xyz structures (pre-equilibrated, periodic, PBC) and experimental reference densities are ready for upload. Data packaged as a zip containing:

electrolyte_density_ref.json (combined reference: filename → experimental density + metadata)
sodium_ion_battery_electrolyte_dataset/ (25 xyz + CSV)
zinc_ion_battery_electrolyte_dataset/ (23 xyz + CSV)

Computational cost

High. NPT MD at 298.15 K, 1 bar, 1 fs timestep, 50 ps equilibration + 100 ps production per system.
48 systems × N models

Additional context

No response