Criticality-aware sodium-ion cathode candidate prioritization

This repository supports the submitted manuscript NXSUST-D-26-01414 in Next Sustainability.

Scope

This repository contains a reproducible, criticality-aware materials-informatics workflow for sodium-ion cathode candidate prioritization. The workflow combines Materials Project sodium-ion electrode records, conservative criticality-aware filtering, ChemDataExtractor-derived text-mined battery evidence, grouped cross-validation machine learning, feature-leakage auditing, and manuscript-ready figures and tables.

The study is a decision-support workflow. It does not experimentally validate cathodes and does not claim discovery of new cathode materials.

Main counts

• Materials Project sodium-ion electrode records: 416
• Basic electrochemical screening pass: 164
• Hard-exclusion-free candidates: 112
• Conservative earth-abundant proxy candidates: 56
• Conservative candidates with exact CDE evidence: 18
• Deduplicated manuscript shortlist: 95

Leakage-audited ML interpretation

Notebook 06 performs target-specific leakage auditing. Na-stoichiometry near-target features are removed for capacity and energy, and stability components are removed for the derived stability_worst target. The C-strict protocol is interpreted as a post-DFT decision-support protocol, not a pre-DFT discovery model.

Repository structure

01_mp_data_extraction.ipynb                       Materials Project extraction workflow
02_cde_evidence_matching.ipynb                    CDE literature-evidence matching
03_ml_protocols.ipynb                             Descriptor generation and ML protocols
04_figures_tables_manuscript_framing.ipynb        Figure and manuscript table generation
05_repository_submission_packaging.ipynb          Repository packaging utility
06_leakage_corrected_ml_and_submission_repair.ipynb Feature-leakage audit and corrected ML results
data/processed/                                   Main manuscript tables
data/figure_data/                                 CSV files used to create figures
data/supplementary/                               Supplementary tables and audit outputs
figures/main_figures/                             Main figures as PNG and PDF
figures/supplementary_figures/                    Supplementary figures as PNG and PDF
manuscript_assets/                                Captions and claim-control text blocks
audit/                                            Repository and notebook audit files

Run order

See RUN_ORDER.md.

Data availability

Processed datasets, figure-data files, supplementary tables, and repository supporting files are available in this repository:

https://github.com/efatme/na-cathode-criticality-screening

Materials Project source sodium-ion electrode records must be accessed through the Materials Project API subject to Materials Project terms of use. ChemDataExtractor-derived source records should be obtained from the original cited battery text-mining resources.

Code availability

Analysis notebooks and environment files are available in this public GitHub repository:

https://github.com/efatme/na-cathode-criticality-screening

A DOI has not yet been minted for this initial public upload. If requested during review or revision, an archived release DOI can be added through Zenodo or an equivalent repository archive.

License

• Code: MIT License, see LICENSE.
• Processed data, figure data, and manuscript-derived tables: CC BY 4.0, see LICENSE_DATA.md.

Citation

Please cite the submitted manuscript and this repository. Citation metadata are provided in CITATION.cff.

Contact

Corresponding author: Md. Efatuzzaman Efat
Email: efatuzzaman@gmail.com