SMD solvation energy - Githubissues

isayevlab / Auto3D_pkg

Auto3D generates low-energy conformers from SMILES/SDF

MIT License

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Closed xiaolinpan closed 7 months ago

xiaolinpan commented 8 months ago

Thank you for your open-source code. I have a question about AIMNet model. Are SMD solvation energies included in the model?

LiuCMU commented 8 months ago

Hello, SMD solvation energies are not included in the current AIMNet model unfortunately. For more info about this AIMNet model, please check out this preprint: https://chemrxiv.org/engage/chemrxiv/article-details/6525b39e8bab5d2055123f75

Please let us if you have additional questions.

xiaolinpan commented 7 months ago

Thank you very much.