Browse Data ESRA-DFT-0003 DFT Public
Haili Jia
0000-0003-2059-0768
Maria Chan; Miaofang Chi
Revealing Local Structures through Machine-Learning-Fused Multimodal Spectroscopy
2026_HailiJia_MariaChan_ACS.Nano_5c16942 ← click to see all uploads from this cell
10.1021/acsnano.5c16942 ↗
2026-08-12 15:40:16
7bf3bccd-25d4-4e1e-8792-69bf0d5baf56
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

Storage LocationNERSC Community File System

/global/cfs/cdirs/m4845/gsharing/maria-chan-miaofang-chi/revealing-local-structures-through-machi/2026-hailijia-mariachan-acsnano-5c16942/Sim_data/dft/ESRA-DFT-0003/
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Linked Uploads

Type Group Date Project Link
XAS Maria Chan; Miaofang Chi 2026-08-12 15:40 Revealing Local Structures through Machine-Learning-Fused Multimodal Spectroscopy same cell
TEM Maria Chan; Miaofang Chi 2026-08-12 15:40 Revealing Local Structures through Machine-Learning-Fused Multimodal Spectroscopy same cell
MLIP Maria Chan; Miaofang Chi 2026-08-12 15:40 Revealing Local Structures through Machine-Learning-Fused Multimodal Spectroscopy same cell

Materials Studied 3 materials

Material Family Role(s) Ion
LiNi0.8Mn0.1Co0.1O2  · NMC811
Including oxygen-vacancy and antisite-defect structures; EELS and XAS multimodal ML
 Layered oxide
Cathode
 Cathode Li
LiNi0.7Mn0.2Co0.1O2  · NMC721 Layered oxide
Cathode
 Cathode Li
LiNi0.6Mn0.2Co0.2O2  · NMC622 Layered oxide
Cathode
 Cathode Li

Declared for sample 2026_HailiJia_MariaChan_ACS.Nano_5c16942 — shared by every dataset on this sample.

Experiment Metadata

Software VASP
Visibility public
K Point Mesh 4 5 1
Xc Functional SCAN+U (defect-free and O-vacancy); PBE+U (antisite defects)
System Studied NMC622, NMC721, NMC811 layered oxides (defect-free, O-vacancy, Ni/Li antisite)
Pseudopotential PAW
Publication Doi 10.1021/acsnano.5c16942
Energy Cutoff Ev 520.0
Institution Code ESRA
Software Version 6.4.3
Force Convergence 0.02
Electronic Convergence Ev 1e-06