Popular repositories Loading

1. shift_calculations shift_calculations Public

   All my results about chemical shift calculations including jupyter Notebooks for ab- initio structure optimisation and chemical shift calculation

   Jupyter Notebook 1

2. SigmaCCS SigmaCCS Public

   Forked from zmzhang/SigmaCCS

   Highly accurate and large-scale collision cross section prediction with graph neural network for compound identification

   Jupyter Notebook

3. promptgenerator promptgenerator Public

   Python

4. pyscf pyscf Public

   Forked from pyscf/pyscf

   Python module for quantum chemistry

   Python