NWChem: Open Source High-Performance Computational Chemistry
Density-functional toolkit
DFTB+ general package for performing fast atomistic simulations
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
The official github mirror of the Abinit repository. We welcome bug fixe...
Deep neural networks for density functional theory Hamiltonian.
Electronic structure Python package for post analysis and large scale ti...
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction b...
QUICK: A GPU-enabled ab intio quantum chemistry software package
p4vasp, the VASP Visualization Tool
Domain specific library for electronic structure calculations
Plane wave density functional theory using Julia programming language
Open-source library for analyzing the results produced by ABINIT
FeOs - A Framework for Equations of State and Classical Density Function...
DFT-FE: Real-space DFT calculations using Finite Elements