Pinned

1. patonlab/GoodVibes Public

   Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections

   Python 97 43

2. patonlab/CASCADE Public

   CAlculation of NMR using Deep LEarning

   JavaScript 41 7

3. patonlab/DBSTEP Public

   DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format

   Python 25 8

4. patonlab/Kinisot Public

   Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation

   Python 16 5

5. patonlab/pyQRC Public

   Quick Reaction Coordinate using Python

   Python 14 8

6. patonlab/pyDFTD3 Public

   Python version of Grimme's D3-dispersion correction for Gaussian input/output

   Python 13 6