Browse Data ESRA-MLP-0005 MLIP Public
Harshan Reddy Gopidi
0000-0003-0834-1507
Pieremanuele Canepa; Yan Yao
Search for Active and Inactive Ion Insertion Sites in Organic Crystalline Materials
2025_HarshanReddyGopidi_PieremanueleCAnepa_Chem.Sci._D5SC07602A ← click to see all uploads from this cell
10.1039/D5SC07602A ↗
2026-08-12 22:32:48
3fe05ddc-b235-4f18-b0e0-3fab5abbb323
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/pieremanuele-canepa-yan-yao/search-for-active-and-inactive-ion-inser/2025-harshanreddygopidi-pieremanuelecane/2025_HarshanReddyGopidi_PieremanueleCanepa_Chem.Sci._10.1039_D5SC07602A_COMPLETE_METADATA/mlip/ESRA-MLP-0005/
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Linked Uploads

Type Group Date Project Link
DFT Pieremanuele Canepa; Yan Yao 2026-08-12 22:32 Search for Active and Inactive Ion Insertion Sites in Organic Crystalline Materials same cell

Materials Studied 4 materials

Material Family Role(s) Ion
Li4NDC / Li2NDC (tetra- and di-lithium 2,6-naphthalenedicarboxylate)  · Lithium naphthalenedicarboxylate
Low-energy Li sites predicted by ERIN + SIIE
 Organic carbonyl / quinone
Cathode
 Cathode Li
Li4BDC / Li2BDC (lithium benzenedicarboxylate)  · Lithium benzenedicarboxylate Organic carbonyl / quinone
Cathode
 Cathode Li
Na4C6O6 / Na2C6O6 (sodium rhodizonate)  · Sodium rhodizonate Organic carbonyl / quinone
Cathode
 Cathode Na
Na2BQ (disodium benzoquinone)  · Sodium benzoquinone
Part of a 16-material organic-electrode validation set
 Organic carbonyl / quinone
Cathode
 Cathode Na

Declared for sample 2025_HarshanReddyGopidi_PieremanueleCAnepa_Chem.Sci._D5SC07602A — shared by every dataset on this sample.

Experiment Metadata

Dtype float64
Model Name MACE-MATPES-PBE-0
Model Type PBE
Visibility public
Dispersion Xc PBE
Dispersion Type D3
Publication Doi 10.1039/D5SC07602A
Dispersion Cnthr 21.1671
Institution Code ESRA
Dispersion Cutoff 21.1671
Target Properties Static total energy; atomic forces
Dispersion Damping BJ
Dft Training Level N/A
Dispersion Correction True
Training Dataset Name N/A
Training Dataset Size N/A
Force Convergence Criteria 0.03