CAUSTIC model weights and calibrator — licence

This licence applies to the following files, which are model parameters and a
fitted calibrator produced by this project (not to the source code, which is
covered by the MIT licence in LICENSE):

    caustic/data/best_v2_carbons.onnx      (PaiNN network, ONNX; SHA-256
                                            ebc7bbc2fc59327a50384105207958948cd90d7b5c7ea1ec2906b473e02948b2)
    caustic/data/sa16_calibrator_v2.json   (post-prediction calibrator, version sa16_v2_carbons_slim)

They are licensed under the Creative Commons Attribution 4.0 International
licence (CC BY 4.0): https://creativecommons.org/licenses/by/4.0/legalcode

You are free to share and adapt these files for any purpose, including
commercially, provided you give appropriate credit, link to the licence and
indicate whether changes were made.

Attribution: "CAUSTIC model weights, Maximilian Zinke, 2026,
https://github.com/maxzinke/caustic-nmr". When a DOI is available (see
CITATION.cff), please cite it.

Copies of these files published before this notice (versions 0.1.0–0.3.0 of
this repository and the Hugging Face Space) were distributed under the MIT
licence; that grant is not withdrawn for those copies.

Training data acknowledgement: the network was trained on experimental
chemical shifts from the Biological Magnetic Resonance Data Bank
(https://bmrb.io) paired with coordinates from the Protein Data Bank
(https://www.rcsb.org), both of which are gratefully acknowledged. No BMRB or
PDB records are redistributed in this package.
