Name: ESRA-MLP-0006: Machine-Learned Interatomic Potential of Cell 2025_BingningWang_ChenLiao_Nat.Commun._s41467-025-57961-w
Creator: Bingning Wang
Published: 2026-08-13
License: https://spdx.org/licenses/CC-BY-4.0

Researcher

Bingning Wang

ORCID

0000-0001-5168-6493

PI(s)

Chen Liao

Project

Data-driven design of electrolyte additives for 5 V LNMO electrodes

Sample ID

2025_BingningWang_ChenLiao_Nat.Commun._s41467-025-57961-w ← click to see all uploads with this sample ID

Publication DOI

10.1038/s41467-025-57961-w ↗

External Data URL

https://github.com/hieuadoan/ML-LNMO-additives ↗

Upload Date (CDT)

2026-08-13 10:19:31

Upload ID

abe73307-226e-4601-a962-a1a8569df534

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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Materials studied

Shared by all 6 datasets on 2025_BingningWang_ChenLiao_Nat.Commun._s41467-025-57961-w. Edits apply to every one.

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Storage LocationNERSC Community File System

Path

/global/cfs/cdirs/m4845/gsharing/bingning-wang/data-driven-design-of-electrolyte-additi/2025-bingningwang-chenliao-natcommun-s41/Data-driven design of electrolyte additives supporting high-performance 5 V LiNi0.5Mn1.5O4 positive electrodes/mlip/ESRA-MLP-0006/

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Linked Uploads

Other datasets with the same sample ID (2025_BingningWang_ChenLiao_Nat.Commun._s41467-025-57961-w).

Type	Group	Date	Project	Link
SEM	Chen Liao	2026-08-13 10:19	Data-driven design of electrolyte additives for 5 V LNMO electrodes	same sample
XPS	Chen Liao	2026-08-13 10:19	Data-driven design of electrolyte additives for 5 V LNMO electrodes	same sample
NMR	Chen Liao	2026-08-13 10:19	Data-driven design of electrolyte additives for 5 V LNMO electrodes	same sample
EIS	Chen Liao	2026-08-13 10:19	Data-driven design of electrolyte additives for 5 V LNMO electrodes	same sample
Cycling	Chen Liao	2026-08-13 10:19	Data-driven design of electrolyte additives for 5 V LNMO electrodes	same sample

Materials Studied 6 materials

Material	Family	Role(s)	Ion
LiNi0.5Mn1.5O4 (LNMO) · High-voltage spinel cathode 5 V-class spinel Purchased / commercial Argonne Cell Analysis, Modeling and Prototyping (CAMP) facility Electrode fabrication Slot die coat — Laminate coated by Argonne CAMP facility in a dry room equipment: automatic slot die coateratmosphere: dry room Methods, Positive/negative electrodes Vacuum dry temperature: 80 °C Methods, Positive/negative electrodes Vacuum dry — Dried again immediately before use atmosphere: Ar-filled gloveboxtemperature: 100 °C Methods, Positive/negative electrodes	Spinel Cathode	Cathode	Li
Graphite · Graphite anode Purchased / commercial Argonne Cell Analysis, Modeling and Prototyping (CAMP) facility Electrode fabrication Slot die coat — Laminate coated by Argonne CAMP facility in a dry room equipment: automatic slot die coateratmosphere: dry room Methods, Positive/negative electrodes Vacuum dry temperature: 80 °C Methods, Positive/negative electrodes Vacuum dry — Dried again immediately before use atmosphere: Ar-filled gloveboxtemperature: 100 °C Methods, Positive/negative electrodes	Graphite Anode	Anode	Li
1.0 M LiPF6 in EC/EMC · Baseline carbonate electrolyte Purchased / commercial	Carbonate Liquid	Electrolyte, Solvent	Li
LiPF6 · Lithium hexafluorophosphate Purchased / commercial	Lithium salt Other · as named	Salt	Li
Electrolyte additive library (28 additives + ML-designed binary blends) · Screened electrolyte additives Machine-learning-guided additive and binary-blend screening Purchased / commercial Electrolyte preparation Add — Dose additive into the baseline electrolyte solvent: 1.0 M LiPF6 in EC/EMC 1/9composition ratio: 0.25-10 wt% of the total formulation (e.g. 0.25 wt% tVCBO + 1 wt% MS) Methods; additive table	Electrolyte additive set Other · as named	Additive	Li
Celgard polyolefin separator · Celgard separator Purchased / commercial Celgard Sample preparation Dry duration: overnighttemperature: 50 °C Methods, coin cells	Separator material Other	Separator	—

Declared for sample 2025_BingningWang_ChenLiao_Nat.Commun._s41467-025-57961-w — shared by every dataset on this sample.

Experiment Metadata

Model Type	N/A — experimental data-driven ML (no DFT/quantum chemistry training data)
Visibility	public
Publication Doi	10.1038/s41467-025-57961-w
Institution Code	ESRA
Target Properties	Final area-specific impedance (ASI, Ω·cm²); impedance rise (ΔASI, Ω·cm²); final specific capacity (Q, mAh g⁻¹)
Training Dataset Size	28 additive systems + 1 baseline = 29 total; 80:20 train:test split; 5-fold CV repeated 10×

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