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license: cc-by-4.0
task_categories:
- tabular-regression
tags:
- exafs
- xafs
- materials-science
- spectroscopy
- materials-project
- feff
pretty_name: LLM4EXAFS Labeled Training Data
private: true
---
# LLM4EXAFS Labeled Training Data
Private release candidate for the labeled training dataset used in the manuscript
*Learning Local Structural Parameters from EXAFS Spectra Using a Pretrained Transformer*.
The uploaded file is a gzip-compressed JSONL file. Each line is one spectrum record with:
- `spectrum_id`
- `absorbing_index`
- `x`
- `y`
- `bond_length`
- `coordination_number`
The dataset is a derived labeled training file, not the original raw structural XAS export.
The current code can read this file directly by passing
`--data_path data/xas_labeled.jsonl.gz`.
## Files
- `xas_labeled.jsonl.gz`: compressed labeled training data.
- `checksums.json`: record count, file size, and SHA-256 digest.
## Provenance
The records are derived from computed XAS/EXAFS data associated with Materials Project
entries and FEFF-calculated spectra, then converted into the training format used by this
repository. Materials Project data are distributed under CC BY 4.0 and require appropriate
attribution.
This is a private draft upload. Public release metadata, citation, and DOI should be
updated after the manuscript data and claims are frozen.
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