Downloads · 30 days
0
nvo-deepmd
Selvauma/nvo-deepmd
nvo-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.
Access
Public
Updated Sep 11, 2026
Repo size
16.8 MB
Likes
3
Public
Repo makeup
Click a slice to open those files.
.pb16.5 MB · 98%
At a glance
- License
- cc-by-4.0
- Access
- Public
- Created
- Sep 11, 2026
- Updated
- Sep 11, 2026
- SHA
- a30da7b0
Model card
From the Hugging Face model README
Na₃V₂O₅ / Hard-Carbon / Sn — Na-Ion Electrode Systems (DeepMD)
What this is
DeepMD-kit potentials covering Na₃V₂O₅ (NVO) cathode chemistry and
related Sn-based Na-ion anode / hard-carbon interface systems (NVO_Sn,
C_Sn particle and multilayer variants) — a broader Na-ion electrode-material
survey than a single fixed composition.
Transport properties (NVO/Sn particle systems)
| System | D (cm²/s) | T |
|---|---|---|
| nvo_particle | 9.21×10⁻¹¹ | 300K |
| nvo_particle | 1.18×10⁻¹⁰ | 360K |
| nvo_particle | 1.26×10⁻¹⁰ | 440K |
| nvo_sn_p1 | 8.54×10⁻¹¹ | 300K |
| nvo_sn_p1 | 1.13×10⁻¹⁰ | 360K |
AIMD reference: D = 1.1×10⁻¹⁰ cm²/s, Eₐ = 0.27 eV. Mechanical: E = 120 GPa, ν = 0.25.
Files & Validation
| File | RMSE energy (eV/atom) | RMSE force (eV/Å) | Training steps | Size |
|---|---|---|---|---|
model/nvo_sn_primary.pb | 0.0135 | 0.114 | 4,951,300 | 9.3 MB |
model/nvo_sn_variant2.pb | 0.0133 | 0.122 | 1,000,000 | 7.2 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.
2 of 6 potentials spanning particle-size and phase variants (nvo_particle, nvo_sn phase_1/phase_3, Sn bulk/particle configurations), selected by lowest validation force RMSE; numerous intermediate/scale-study copies exist in the source tree and are not included here.
Training pipeline
AIMD (VASP, PBE) → DeepMD-kit train/freeze/compress. Produced by HPCA (github.com/selvachandrasekaranselvaraj/hpca).
Citation
Selva Chandrasekaran Selvaraj, University of Illinois Chicago.
- License
- cc-by-4.0
- Created
- Sep 11, 2026
- Updated
- Sep 11, 2026