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