Popular repositories Loading

1. GSTA-heatcap GSTA-heatcap Public

   Utility to calculate heat capacity from BOMD simulations, using Generalized Smoothed Trajectory Analysis.

   Python 2

2. xyz_analysis xyz_analysis Public

   Detecting intermolecular pi-pi interactions and calculating geometric descriptors

   Python 2

3. g09_mcs g09_mcs Public

   Python utility to perform 1D potential energy scans along linear combination of multiple intrinsic coordinates.

   Python

4. IGMpython IGMpython Public

   Improved implementation of IGMplot using QM molecular densities.

   Python

5. doi2bib doi2bib Public

   Forked from bibcure/doi2bib

   get bib item given a doi

   Python

6. DotDA DotDA Public

   Forked from zth-training/DotDA

   Java