Popular repositories Loading

1. adaptive_sampling adaptive_sampling Public

   Adaptive sampling algorithms for molecular transitions

   Python 29 1

2. nanoreactor_processing nanoreactor_processing Public

   Post-processing code for computational nanoreactor simulations

   Python 6

3. sharc sharc Public

   Forked from sharc-md/sharc

   The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.

   Python 1

4. libecpint libecpint Public

   Forked from robashaw/libecpint

   A C++ library for the efficient evaluation of integrals over effective core potentials.

   C++

5. gcp gcp Public

   Forked from grimme-lab/gcp

   Geometrical Counter-Poise Correction

   Fortran

6. dftd4 dftd4 Public

   Forked from dftd4/dftd4

   Generally Applicable Atomic-Charge Dependent London Dispersion Correction

   Fortran