Datasets:

INnoVerRaL
/

EXAFS-MOMENT

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.