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  1. rxhernandez/USUV rxhernandez/USUV Public

    Scripts for generating USUVs and SUVs in paper by authors of this repository.

    1

  2. wandixu.github.io wandixu.github.io Public

    HTML

  3. CuO-DFT-electronic-structure CuO-DFT-electronic-structure Public

    DFT+U (Quantum ESPRESSO) study of the electronic structure of bulk CuO, the CuO(111) surface, and the CuO(111) surface with an oxygen vacancy.

    Shell

  4. esol-solubility-prediction esol-solubility-prediction Public

    Machine learning for aqueous solubility (logS) prediction on the Delaney/ESOL benchmark: RDKit descriptors + Morgan fingerprints, four regression models compared under both random and Bemis-Murcko …

    Jupyter Notebook