sses-coating-deepmd

Li-Metal Coating Screen: AlF₃ / MgF₂ / Al₂O₃ / SbF₃ / ZnCl₂ (DeepMD)

What this is

2 of 5 DeepMD-kit potentials from a comparative screen of candidate protective coating materials for a Li-metal anode interface: AlF₃, MgF₂, Al₂O₃, SbF₃, ZnCl₂. Each was trained on AIMD data for that coating's Li-metal interface slab (300/1000/3000 K sampling), then used for longer MLMD screening across 300–450 K. The two included here (ZnCl₂, MgF₂) are the two with the lowest validation force RMSE of the five — not necessarily the two best coatings scientifically (AlF₃ is the current transport front-runner in this project; ask if you want it swapped in instead).

This is a comparative screen, not one material — the point is to rank candidates against each other on the same footing (same interface construction, same training/validation protocol) before committing to one for deeper study.

Files & Validation

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.

Elements involved

Al, Mg, Sb, Zn (coating cations) · F, Cl, O (coating anions) · Li (mobile ion, shared framework across all five).

Training pipeline

AIMD interface slabs (VASP, PBE, 300/1000/3000 K) → DeepMD-kit train/freeze/ compress → MLMD screening (300–450 K, 7 temperatures). Produced by HPCA (github.com/selvachandrasekaranselvaraj/hpca).

Citation

Selva Chandrasekaran Selvaraj, University of Illinois Chicago.