Name: ESRA-MLP-0005: MLIP of Cell 2025_HarshanReddyGopidi_PieremanueleCAnepa_Chem.Sci._D5SC07602A
Creator: Harshan Reddy Gopidi
Published: 2026-08-12
License: https://spdx.org/licenses/CC-BY-4.0

Researcher

Harshan Reddy Gopidi

ORCID

0000-0003-0834-1507

PI

Pieremanuele Canepa; Yan Yao

Project

Search for Active and Inactive Ion Insertion Sites in Organic Crystalline Materials

Cell / Sample ID

2025_HarshanReddyGopidi_PieremanueleCAnepa_Chem.Sci._D5SC07602A ← click to see all uploads from this cell

Publication DOI

10.1039/D5SC07602A ↗

External Data URL

https://github.com/caneparesearch/data_site_finder ↗

Upload Date (CDT)

2026-08-12 22:32:48

Upload ID

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

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PI Name

Project

Cell / Sample ID

Publication DOI

Notes

MLIP fields

Fill any blank required field to clear the Incomplete flag.

Model Name *

Model Type *

Target Properties *

Dft Training Level

Training Dataset Name

Training Dataset Size

Mae Energy Mev Per Atom

Mae Forces Mev Per A

Cell Id

Notes

Researcher name, ORCID and experiment type cannot be changed after upload.

Location on Eagle / Perlmutter

Destination Path

/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

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

MLIP fields

Location on Eagle / Perlmutter

Linked Uploads

Experiment Metadata

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