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Title: GitHub - m-stack-org/ShiftML: A python package for the prediction of chemical shieldings of organic solids and beyond. · GitHub

Open Graph Title: GitHub - m-stack-org/ShiftML: A python package for the prediction of chemical shieldings of organic solids and beyond.

X Title: GitHub - m-stack-org/ShiftML: A python package for the prediction of chemical shieldings of organic solids and beyond.

Description: A python package for the prediction of chemical shieldings of organic solids and beyond. - m-stack-org/ShiftML

Open Graph Description: A python package for the prediction of chemical shieldings of organic solids and beyond. - m-stack-org/ShiftML

X Description: A python package for the prediction of chemical shieldings of organic solids and beyond. - m-stack-org/ShiftML

Opengraph URL: https://github.com/m-stack-org/ShiftML

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https://github.com/m-stack-org/ShiftML#shiftml
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https://github.com/m-stack-org/ShiftML#usage
Advanced usage of the ShiftML3 modelhttps://github.com/m-stack-org/ShiftML#advanced-usage-of-the-shiftml3-model
https://github.com/m-stack-org/ShiftML#installation
https://github.com/m-stack-org/ShiftML#known-installation-issues
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metatensorhttps://github.com/metatensor/metatensor
metatrainhttps://github.com/metatensor/metatrain
https://github.com/m-stack-org/ShiftML#available-models
preprinthttps://arxiv.org/abs/2506.13146
https://github.com/m-stack-org/ShiftML#advanced-usage-of-the-shiftml3-model
https://github.com/m-stack-org/ShiftML#further-usage-options-of-the-shiftml-calculator-and-shiftml3-model
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ShiftML GitHub repositoryhttps://github.com/lab-cosmo/ShiftML/issues
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Zenodo data repositoryhttps://zenodo.org/records/7097427
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https://github.com/m-stack-org/ShiftML#references
1https://doi.org/10.1038%2Fs41467-018-06972-x
2https://doi.org/10.1039%2Fc9cp04489b
3https://doi.org/10.1021/acs.jpcc.2c03854
lab-cosmo.github.io/ShiftML/https://lab-cosmo.github.io/ShiftML/
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