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1. 2024_02_undergraduate_thesis 2024_02_undergraduate_thesis Public

   Research topic : Generative model for the prediction of molecular structures based on NMR spectra

   Jupyter Notebook

2. PySCF_BAMBOO PySCF_BAMBOO Public

   Codes to generate dataset for training BAMBOO model (DFT with gpu4pyscf)

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3. vdW_Ellipsoid_from_xyz vdW_Ellipsoid_from_xyz Public

   Code to find the minimum ellipsoid that encloses a molecule (where the volume is defined by the van der Waals radius) given in the form of a .xyz file.

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4. OPC_descriptors_from_xyz OPC_descriptors_from_xyz Public

   Code for creating a quantum computation-based descriptor for organic photocatalysts (T1, anion-based)

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5. Q-Chem_BAMBOO Q-Chem_BAMBOO Public

   Codes to generate dataset for training BAMBOO model (DFT with Q-Chem)

   Python