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1. pympfit pympfit Public

   Partial atomic charge assignment via multipole moment-based fitting algorithm

   Python 6 1

2. atomate2 atomate2 Public

   Forked from materialsproject/atomate2

   atomate2 is a library of computational materials science workflows

   Python 2

3. CrystaLattE CrystaLattE Public

   Forked from carlosborca/CrystaLattE

   Set of scripts to automate the calculation of crystal lattice energies.

   Python 2

4. mdtraj mdtraj Public

   Forked from mdtraj/mdtraj

   An open library for the analysis of molecular dynamics trajectories

   Python

5. U_pol U_pol Public

   Calculate polarization energy term for molecular dynamics potentials

   Python 2 1

6. MMomentA MMomentA Public

   Python 2