| --- |
| license: cc-by-4.0 |
| tags: |
| - deepmd-kit |
| - molecular-dynamics |
| - interatomic-potential |
| - materials-science |
| - battery-materials |
| - cathode-material |
| - layered-oxide |
| - lithium-ion-battery |
| - nmc |
| --- |
| |
| # NMC622 — LiNi₀.₆Mn₀.₂Co₀.₂O₂ Cathode (DeepMD) |
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| ## What this is |
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| DeepMD-kit potentials for **NMC622** (LiNi₀.₆Mn₀.₂Co₀.₂O₂), a layered-oxide |
| Li-ion cathode material — one of the most widely used commercial cathode |
| chemistries, here used to study Li-ion diffusion in the layered structure. |
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| ## Transport properties |
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| | | AIMD | MLMD (DeepMD) | |
| |---|---|---| |
| | D (Li⁺, cm²/s) | 9.0×10⁻¹² | 2.58×10⁻¹¹ (300K) / 5.12×10⁻¹¹ (600K) | |
| | Eₐ (eV) | 0.34 | 0.035 | |
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| Mechanical: E = 200 GPa, ν = 0.30, ρ = 4.7 g/cm³. |
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| ## Files & Validation |
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| | File | RMSE energy (eV/atom) | RMSE force (eV/Å) | Training steps | Size | |
| |---|---|---|---|---| |
| | `model/nmc622_production.pb` | 0.00239 | 0.166 | 1,000,000 | 450.6 MB | |
| | `model/nmc622_model1.pb` | 0.00226 | 0.178 | 1,000,000 | 407.6 MB | |
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| *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.* |
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| **2 of 3** current production potentials, the pair with the lowest |
| validation force RMSE; several earlier iterations (6k/11k/22k-atom |
| cell-size scans, memory-optimization variants) exist in the source tree as |
| superseded intermediates and aren't included here. |
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| ## Training pipeline |
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| AIMD random-structure sampling (VASP, PBE, 500K) → DeepMD-kit train/freeze/ |
| compress. Produced by HPCA (github.com/selvachandrasekaranselvaraj/hpca). |
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| ## Citation |
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| Selva Chandrasekaran Selvaraj, University of Illinois Chicago. Continuum |
| transport model parameters per Ncube et al. 2026. |
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