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hc-na-interface-deepmd
Selvauma/hc-na-interface-deepmd
hc-na-interface-deepmd is a machine learning model from Selvauma. Use it for the machine learning task on the model card, and read the license before you ship it in a product. The card lists the license as cc-by-4.0.
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Public
Updated Sep 11, 2026
Repo size
610 MB
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At a glance
- License
- cc-by-4.0
- Access
- Public
- Created
- Sep 11, 2026
- Updated
- Sep 11, 2026
- SHA
- 0ecb6f6f
Model card
From the Hugging Face model README
Hard-Carbon | NaPF₆ EC:DEC Interface — Bare vs. MgO-Coated (DeepMD)
What this is
Two DeepMD-kit potentials for a sodiated hard-carbon (HC) anode in contact with a NaPF₆ EC:DEC liquid electrolyte — a Na-ion battery SEI-formation / Na-plating study, comparing a bare electrode against an MgO-coated one.
| bare | MgO-coated | |
|---|---|---|
| Composition | C₁₃₄F₁₂H₅₀Na₂O₂₄P₂ | C₁₃₄F₁₂H₅₀Mg₂₀Na₂O₄₄P₂ |
| Cell size | 224 atoms | 264 atoms |
| Coating | — | amorphous MgO (Mg–O ≈ 1.93 Å, Mg–Mg ≈ 2.74 Å) |
| Sodiation x (Na/C) | 0.0149 | 0.0149 (matched) |
| Capacity | 33.1 mAh/g | 33.1 mAh/g |
Both cells are fully periodic (no vacuum) electrode|electrolyte interfaces, electrolyte = NaPF₆ salt in EC:DEC solvent, PF₆⁻ confirmed intact by geometry in both. The MgO coating sits directly between the HC surface and the electrolyte, letting the two potentials isolate the coating's effect on SEI formation and Na-plating behavior under otherwise-identical conditions.
Files & Validation
| File | RMSE energy (eV/atom) | RMSE force (eV/Å) | Training steps | Size |
|---|---|---|---|---|
model/HC_MgO_interface.pb | 0.00131 | 0.202 | 500,000 | 362.7 MB |
model/HC_bare_interface.pb | 0.00292 | 0.269 | 500,000 | 247.4 MB |
RMSE values are validation-set (held-out) energy/force error, read directly from each run's DeepMD-kit lcurve.out at its final training step — not re-derived or estimated.
Training pipeline
Interface DFT relaxation → AIMD (VASP, PBE) → DeepMD-kit train/freeze/ compress → classical-tier electrolyte-only reference (19,888-atom OPLS-AA box) for cross-checking bulk electrolyte behavior. Produced by HPCA (github.com/selvachandrasekaranselvaraj/hpca). MACE fine-tunes for both systems are still training (not yet included — see the MLIP inventory notes).
Citation
Selva Chandrasekaran Selvaraj, University of Illinois Chicago. Manuscript in preparation: "HC-Na | NaPF₆ EC:DEC Interface: SEI Formation and Na Plating" (bare and MgO-coated variants).
- License
- cc-by-4.0
- Created
- Sep 11, 2026
- Updated
- Sep 11, 2026