| 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. | |