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
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.
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:
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
@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}
}