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1. ViSNetGWBSE ViSNetGWBSE Public

   Repository to the paper "Transfer learning of GW Bethe-Salpeter Equation excitation energies"

   Python

2. SUPRA SUPRA Public

   Conformer generation made simple.

   Python 1

3. TightRMSD TightRMSD Public

   Module for computing the root-mean-square deviation of atom positions (RMSD) of two molecular structures by matching atomic coordinates.

   C++

4. revSUPRA revSUPRA Public

   Conformer generation made simple and in C++.

   C++

5. PyTightRMSD PyTightRMSD Public

   Python version of TightRMSD.

   Python

6. MD-Simulation MD-Simulation Public

   A self-study project and personal playground for understanding Molecular Dynamics simulations in more detail learning-by-doing.

   Fortran