| --- |
| license: cc-by-4.0 |
| tags: |
| - materials-science |
| - crystal-structure-generation |
| - diffusion |
| --- |
| |
| # Orbitol release bundle |
|
|
| Weights and data for the paper [Orbitol: Crystal Generation on Wyckoff Orbits](https://arxiv.org/abs/2610.30086) |
| by Ivan Žugec, Joshua Rosenthal, Ivor Lončarić, Jan-Willem van de Meent and Tin Hadži Veljković. Orbitol is a |
| diffusion transformer that generates crystals with a chosen space group, describing each structure by its Wyckoff |
| orbits. Code (MIT): https://github.com/stases/orbitol. Instructions for reproducing the paper's results are in |
| `docs/reproduce.md` in the code repository. |
|
|
| ## Models |
|
|
| EMA weights only; optimizer and trainer state are not included. |
|
|
| | File | Model | Training step | |
| |---|---|---| |
| | `checkpoints/mp20_x_postper_2500k/step_1500000.pt` | Orbitol-X, MP-20 | 1,500,000 (of a 2.5M schedule) | |
|
|
| ## Contents |
|
|
| | Folder | Contents | |
| |---|---| |
| | `configs/paper/` | Training and sampler settings; `models.json` lists provenance and expected results | |
| | `tables/v1/` | Wyckoff tables (PyXtal, spglib) | |
| | `mp20/` | Processed train and validation tokens, orbit caches, symmetry reference | |
| | `mlip/` | NequIP-OAM-L 0.1 relaxer: TorchScript, and OpenEquivariance compiled for compute capability 8.9, which runs on Ampere and Ada GPUs (rebuild for other GPUs, such as Turing, with `tools/build_nequip.py`) | |
|
|
| `MANIFEST.json` lists every file with its size, SHA-256, role and origin. `SHA256SUMS` checks the download. |
| `ATTRIBUTION.md` gives licences and sources. |
|
|
| Not included: the Alex-MP-20 model and data, the Orbitol-I and control models, processed test splits, the MP-20 raw |
| CSVs and phase diagram (public |
| downloads that the fetch tool retrieves; the raw CSVs include the test split, which the released training and |
| evaluation recipes do not use and the paper uses only for skeleton coverage), and generated sample pools. |
|
|
| ## Download |
|
|
| With the code repository set up, the fetch tool downloads the bundle, checks every file against `MANIFEST.json` |
| and places it at the configured data paths. `docs/reproduce.md` gives the revision used for the paper. |
|
|
| ```bash |
| python -m tools.release.fetch --bundle https://huggingface.co/stases/orbitol/resolve/<revision> \ |
| --public mp20-raw,mp20-hull |
| ``` |
|
|
| Or download the files directly and check them: |
|
|
| ```bash |
| uvx --from huggingface_hub hf download stases/orbitol --revision <revision> --local-dir orbitol-bundle |
| cd orbitol-bundle && sha256sum -c SHA256SUMS |
| ``` |
|
|
| ## Licence |
|
|
| Weights and data: CC BY 4.0. The structures and the relaxer keep the terms of their sources; see `ATTRIBUTION.md`. |
| If you use this bundle, cite the Orbitol paper and the sources listed there. |
|
|
| ## Citation |
|
|
| ```bibtex |
| @article{zugec2026orbitol, |
| title = {Orbitol: Crystal Generation on Wyckoff Orbits}, |
| author = {{\v{Z}}ugec, Ivan and Rosenthal, Joshua and Lon{\v{c}}ari{\'c}, Ivor and van de Meent, Jan-Willem and |
| Had{\v{z}}i Veljkovi{\'c}, Tin}, |
| journal = {arXiv preprint arXiv:2610.30086}, |
| year = {2026} |
| } |
| ``` |
|
|
