P4VASP
An Open-Source Visualization Tool for VASP
Materials Science and Computational Chemistry
libxc
A DFT Exchange and Correlation Functionals Library
FPLO14.00
A Solver for the Kohn-Sham Equations on Regular Lattices
Charmm
A Computational Chemistry program for Molecular Modeling and Simulation
ABINIT
Materials Modeling and Electronic Structure Calculations
VASP
The Vienna Ab initio Simulation Package is a computer program for atomic scale materials modelling.
nbo6
The Natural Bond Orbital (NBO) program NBO 6.0 is a discovery tool for chemical insights from complex wavefunctions.
GULP
Program for performing a variety of types of simulations on materials
Quantum ESPRESSO
Nanoscale electronic-structure calculations and materials modeling
python-ase
ASE is an Atomistic Simulation Environment written in Python