🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
NWChem: Open Source High-Performance Computational Chemistry
Density-functional toolkit
DFTB+ general package for performing fast atomistic simulations
Deep neural networks for density functional theory Hamiltonian.
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our https://gitlab.abinit.org/ server. Before embarking on making significant changes, please contact the Abinit group. Note that questions will NOT be treated on github, please use the ABINIT Forum.
Skala exchange-correlation functional
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
QUICK: A GPU-enabled ab intio quantum chemistry software package
FeOs - A Framework for Equations of State and Classical Density Functional Theory
Notes and tutorials on Density Functional Theory calculation using Quantum ESPRESSO.
Domain specific library for electronic structure calculations
DFT-FE: Real-space DFT calculations using Finite Elements
p4vasp, the VASP Visualization Tool
Open-source library for analyzing the results produced by ABINIT
Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
Plane wave density functional theory using Julia programming language
GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.