Selvauma/nvo-deepmd

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.