| --- |
| language: |
| - en |
| license: cc-by-4.0 |
| size_categories: |
| - 10K<n<100K |
| pretty_name: MP-20 XRD |
| dataset_info: |
| features: |
| - name: Material ID |
| dtype: string |
| - name: Reduced_Formula |
| dtype: string |
| - name: CIF |
| dtype: string |
| - name: Split |
| dtype: string |
| - name: Condition Vector |
| dtype: string |
| splits: |
| - name: train |
| num_bytes: 34575491 |
| num_examples: 27131 |
| - name: validation |
| num_bytes: 11493520 |
| num_examples: 9046 |
| - name: test |
| num_bytes: 11492684 |
| num_examples: 9045 |
| download_size: 17163093 |
| dataset_size: 57561695 |
| configs: |
| - config_name: default |
| data_files: |
| - split: train |
| path: data/train-* |
| - split: validation |
| path: data/validation-* |
| - split: test |
| path: data/test-* |
| tags: |
| - materials-science |
| - crystallography |
| - cif |
| --- |
| |
| # Dataset Card for MP-20 XRD |
|
|
| MP-20 crystal structures paired with up to 20 of their most intense simulated XRD peaks. |
|
|
| ## Dataset Details |
|
|
| - **Curated by:** Bone et al. (University College London) |
| - **Source data:** [MP-20](https://github.com/txie-93/cdvae/tree/main/data/mp_20) (Materials Project) |
| - **Used to train:** [c-bone/CrystaLLM-pi_mp_20_base](https://huggingface.co/c-bone/CrystaLLM-pi_mp_20_base) |
| - **Paper:** [Discovery and recovery of crystalline materials with property-conditioned transformers (arXiv:2511.21299)](https://arxiv.org/abs/2511.21299) |
| - **Repository:** [GitHub: CrystaLLM-pi](https://github.com/C-Bone-UCL/CrystaLLM-pi) |
| - **License:** CC BY 4.0, following the source data |
|
|
| ## Dataset Structure |
|
|
| | Column | Description | |
| |---|---| |
| | `Material ID` | Material identifier in the source database | |
| | `Reduced_Formula` | Reduced chemical formula | |
| | `CIF` | Crystal structure in CrystaLLM-π augmented CIF format | |
| | `Split` | Split name (train, val or test) | |
| | `Condition Vector` | Up to 20 of the most intense XRD peaks (CuKα), stored as 2θ positions followed by intensities, min-max normalised and padded with -100 | |
|
|
| | Split | Rows | |
| |---|---| |
| | train | 27,131 | |
| | validation | 9,046 | |
| | test | 9,045 | |
|
|
| ## Dataset Creation |
|
|
| The structures come from a subset of the Materials Project containing at most 20 atoms per unit cell. XRD patterns were calculated with pymatgen's XRDCalculator at the CuKα wavelength. The dataset uses PXRDGen's 60:20:20 train:validation:test split, with CIFs longer than 1024 tokens removed. |
|
|
| ## Citation |
|
|
| ```bibtex |
| @misc{bone2025discoveryrecoverycrystallinematerials, |
| title={Discovery and recovery of crystalline materials with property-conditioned transformers}, |
| author={Cyprien Bone and Matthew Walker and Bradley A. A. Martin and Kuangdai Leng and Luis M. Antunes and Ricardo Grau-Crespo and Amil Aligayev and Javier Dominguez and Keith T. Butler}, |
| year={2025}, |
| eprint={2511.21299}, |
| archivePrefix={arXiv}, |
| primaryClass={cond-mat.mtrl-sci}, |
| url={https://arxiv.org/abs/2511.21299}, |
| } |
| |
| @article{jain2013materialsproject, |
| title={Commentary: The Materials Project: A materials genome approach to accelerating materials innovation}, |
| author={Jain, Anubhav and Ong, Shyue Ping and Hautier, Geoffroy and Chen, Wei and Richards, William Davidson and Dacek, Stephen and Cholia, Shreyas and Gunter, Dan and Skinner, David and Ceder, Gerbrand and Persson, Kristin A.}, |
| journal={APL Materials}, |
| volume={1}, |
| number={1}, |
| pages={011002}, |
| year={2013}, |
| doi={10.1063/1.4812323}, |
| } |
| |
| @article{li2025pxrdgen, |
| title={Powder diffraction crystal structure determination using generative models}, |
| author={Li, Qi and Jiao, Rui and Wu, Liming and Zhu, Tiannian and Huang, Wenbing and Jin, Shifeng and Liu, Yang and Weng, Hongming and Chen, Xiaolong}, |
| journal={Nature Communications}, |
| volume={16}, |
| number={1}, |
| pages={7428}, |
| year={2025}, |
| doi={10.1038/s41467-025-62708-8}, |
| } |
| ``` |
|
|
