| --- |
| license: cc-by-4.0 |
| pretty_name: CHILI-3K (CHILI nanomaterials, unofficial mirror) |
| tags: |
| - chemistry |
| - materials-science |
| - nanomaterials |
| - graph-machine-learning |
| size_categories: |
| - 1K<n<10K |
| --- |
| |
| # CHILI-3K — unofficial Hugging Face mirror |
|
|
| Raw archive of **CHILI-3K** from the CHILI dataset, mirrored to HF for convenient |
| cloud access. This repo contains the original `.h5` files packaged as `CHILI-3K.zip` |
| (one HDF5 file per crystal-type / composition; each holds all 5 nanoparticle sizes). |
|
|
| ## Attribution (please cite the original authors) |
|
|
| > Friis-Jensen, U., Selvan, R., et al. *CHILI: Chemically-Informed Large-scale |
| > Inorganic Nanomaterials Dataset for Advancing Graph Machine Learning.* KDD '24. |
|
|
| - Paper: https://arxiv.org/abs/2402.13221 |
| - Code: https://github.com/UlrikFriisJensen/CHILI (Apache-2.0) |
| - Data DOI: https://doi.org/10.17894/ucph.e37b6615-8635-49cf-819d-eae60e781a96 |
|
|
| ## Licensing |
|
|
| - **Data** (the `.h5` archive in this repo): **CC BY 4.0** — the license of the |
| original CHILI dataset/paper. You may share and adapt it *with attribution* to |
| the authors above. This is the repo's primary `license:` tag. |
| - **Original CHILI code** (dataset class, generation scripts): **Apache-2.0**, |
| see https://github.com/UlrikFriisJensen/CHILI. |
| - **Any loader/wrapper code added to this mirror**: **MIT** (covers only the |
| helper code, not the data). |
|
|
| This mirror is **unofficial**; all credit to the original authors. Attribution is |
| preserved as required by CC BY 4.0. |
|
|
| ## Contents |
|
|
| - `CHILI-3K.zip` — original raw HDF5 archive from the DTU/ERDA repository. |
|
|
| ## Graph-level schema (`y` dict, per the paper's Table 2) |
|
|
| Node `x = [atomic_number, atomic_radius, atomic_weight, electron_affinity]`; |
| `edge_attr = [distance (Å)]`; `pos_abs` / `pos_frac` atomic coordinates. |
| `y` holds crystal_type, space_group_*, crystal_system(_number), cell_params[6], |
| the full unit-cell subgraph, and simulated scattering signals |
| (nd, xrd, nPDF, xPDF, sans, saxs) — usable as targets **or** conditioning inputs. |
|
|
| Load the original way with the authors' `CHILI` PyG dataset class, or unzip and |
| read the `.h5` files directly with `h5py`. |
|
|
