Browse Data ESRA-MLP-0004 MLIP Public
Grace Wei
0000-0002-4211-1927
Gerbrand Ceder
Microscopic Mechanisms of Superionic Na-ion Conductivity in Crystalline and Amorphous NaMOCl4 (M = Nb, Ta) Solid Electrolytes
2026_GraceWei_GerbrandCeder_ACS.Energy.Lett._5c03511 ← click to see all uploads from this cell
10.1021/acsenergylett.5c03511 ↗
2026-08-12 19:14:46
18990c45-738b-49ad-85f7-91147c801085
How to Cite
1 — Cite the dataset paper
↗ View paper
2 — Cite the ESRA platform
Galib, M. et al. (2026). ESRA: Energy Storage Research Assistant. Argonne National Laboratory. https://github.com/MusannaGalib/esra-platform
CC BY 4.0  ·  Data shared under Creative Commons Attribution 4.0

Location on Eagle / Perlmutter

/global/cfs/cdirs/m4845/gsharing/gerbrand-ceder/microscopic-mechanisms-of-superionic-na/2026-gracewei-gerbrandceder-acsenergylet/2026_GraceWei_GerbrandCeder_ACS.Energy.Lett._5c03511/mlip/ESRA-MLP-0004/
Open in Globus File Manager →

Linked Uploads

Type Group Date Project Link
MD Gerbrand Ceder 2026-08-12 19:14 Microscopic Mechanisms of Superionic Na-ion Conductivity in Crystalline and Amorphous NaMOCl4 (M = Nb, Ta) Solid Electrolytes same cell

Experiment Metadata

Model Name CHGNet
Model Type GGA-PBE with DFT-D3 (Grimme) van der Waals correction
Visibility public
Publication Doi 10.1021/acsenergylett.5c03511
Institution Code ESRA
Target Properties Energies, forces, stresses
Dft Training Level GGA-PBE with DFT-D3 (Grimme) van der Waals correction
Mae Forces Mev Per A 42.0
Training Dataset Name N/A, generated in-house
Training Dataset Size 18k configurations per system (amorphous); ~1,500 configurations per system (crystalline)
Mae Energy Mev Per Atom 1.0