Datasets:
| license: mit | |
| task_categories: | |
| - text-generation | |
| language: | |
| - en | |
| tags: | |
| - materials | |
| - xrd | |
| - diffraction | |
| - crystal-structure | |
| - inverse-design | |
| - jarvis | |
| pretty_name: DiffractGPT-DFT (XRD to crystal structure) | |
| # DiffractGPT-DFT | |
| Alpaca-format dataset for the **inverse powder-XRD problem**: given a chemical | |
| formula and the main 2-theta peaks of a Cu-K-alpha pattern, generate the crystal | |
| structure. **73,374 train / 8,152 validation** structures from JARVIS-DFT | |
| `dft_3d`. Same text format as [`knc6/diffractgpt_jarvis_dft`](https://huggingface.co/datasets/knc6/diffractgpt_jarvis_dft), | |
| rebuilt on a fixed split used to benchmark multiple base LLMs for XRD-to-structure. | |
| ## Record format (4 fields) | |
| | field | content | | |
| |---|---| | |
| | `instruction` | `Below is a description of a material.` | | |
| | `input` | formula + top-20 XRD peaks `<2theta>deg(<rel intensity>)` + a request for the structure | | |
| | `id` | JARVIS identifier | | |
| | `output` | `a b c` (A) / `alpha beta gamma` (deg) / one `Element x y z` line per atom | | |
| Models: https://huggingface.co/knc6/diffractgpt_dft_models ; code: | |
| https://github.com/atomgptlab/diffractgpt ; underlying data: JARVIS-DFT | |
| (https://doi.org/10.1038/s41524-020-00440-1). | |