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Sublimation enthalpy predictor Colab link

A Colab notebook is available for predicting the sublimation enthalpy of small-molecules using the models developed in the article.

RDKit version 2022.9.05 or earlier is required for this model to maintain consistent features.

The DFT computed dataset can be accessed at our repository https://khazana.gatech.edu.

Contributors

  • Yifan Liu
  • Harikrishna Sahu

License & Copyright

Ramprasad Group, Georgia Tech, Atlanta
License: For academic use only.

Reference

The datasets and models included in this package are part of the article titled "Accelerated predictions of the sublimation enthalpy of organic materials with machine learning," authored by Y. Liu, H. Tran, B. G. Rio, C. Huang, V. R. Joseph, M. Losego, and R. Ramprasad, published in MGE Advances. You can access the article at [https://onlinelibrary.wiley.com/doi/full/10.1002/mgea.84].