Browse Data ESRA-MD-0001 MD 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 19:14:44
d6590339-18c0-4860-b40e-9308d94b3e6d
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

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Linked Uploads

Type Group Date Project Link
MLIP 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

Md Type AIMD with active-learning on-the-fly (data generation); MLIP-MD with fine-tuned CHGNet (production)
Ensemble Langevin NPT (equilibration and fine-tuning data); Nosé-Hoover NVT (amorphous production); Berendsen NVT (crystalline production)
Software VASP (active-learning AIMD, on-the-fly); CHGNet (MLIP-MD production runs)
Visibility public
Force Field CHGNet (Crystal Hamiltonian Graph Neural Network) — fine-tuned separately for each composition and phase
Time Step Fs 2.0
Temperature K 300.0
Publication Doi 10.1021/acsenergylett.5c03511
Institution Code ESRA
Software Version 6.3.2, 0.3.2
Total Simulation Time Ns 5.0