INnoVerRaL/EXAFS-MOMENT

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.