Hugging Face's logo

stases
/
orbitol

materials-science
crystal-structure-generation
diffusion
Model card Files
xet
 Community
orbitol / ATTRIBUTION.md
stases's picture
stases
Orbitol release (code 823664e)
f9e3e50
preview code
|
Raw History Blame Contribute Delete
2.37 kB

Orbitol release bundle: licence and attribution

The bundle (model weights and data files) is licensed under Creative Commons Attribution 4.0 International (CC BY 4.0, https://creativecommons.org/licenses/by/4.0/). The Orbitol code is licensed under MIT (see LICENSE in the code repository). If you use the bundle, cite the Orbitol paper and the sources below.

Contents and sources

  • Model weights. EMA weights of the Orbitol-X MP-20 model of the main paper (step 1,500,000). Optimizer and trainer state are not included.
  • Wyckoff tables (tables/v1). Generated with PyXtal 1.1.2 (MIT) and spglib 2.7.0 (BSD-3-Clause).
  • MP-20 (mp20/). Structures from the Materials Project (Jain et al., 2013; CC BY 4.0) in the MP-20 split of CDVAE (Xie et al., 2022), as distributed in the Crystalite dataset (https://huggingface.co/datasets/joshrosie/crystalite-datasets; the dataset card states MIT; the structures keep the terms of their sources). The bundle holds processed tokens, orbit caches and the symmetry reference derived from it. The raw CSVs and the MP-20 phase diagram are downloaded separately.
  • Matbench Discovery data files (Riebesell et al.; figshare article 22715158; CC BY 4.0). Source of the MP-20 phase diagram (downloaded separately).
  • NequIP-OAM-L 0.1 (mlip/; Seán R. Kavanagh and MIR Group @ Harvard, "NequIP & Allegro Foundation Potentials", doi:10.5281/zenodo.16980200; CC BY 4.0). TorchScript and OpenEquivariance compilations of the published weights, with the TorchScript debug tables removed. The OpenEquivariance build targets compute capability 8.9 and runs on Ampere and Ada GPUs; rebuild it for other GPUs, such as Turing, with tools/build_nequip.py.
  • Crystalite (https://github.com/joshrosie/crystalite, commit 03603fe; MIT). The pinned core used to process tokens and evaluate structures. Fetched separately; not included.
  • Software used to build the bundle. pymatgen 2024.11.13 (MIT; Ong et al., 2013) for structure processing and symmetry detection; nequip 0.17.0 (MIT) and OpenEquivariance 0.5.4 (BSD-3-Clause) for the relaxer compilations. Code derived from pymatgen in the Orbitol repository keeps its notice in THIRD_PARTY_NOTICES.md there.

Not included

The Alex-MP-20 model and data, the Orbitol-I and control models, test splits, and generated sample pools.