There are 26 repositories under density-functional-theory topic.
Density-functional toolkit
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Deep neural networks for density functional theory Hamiltonian.
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
Domain specific library for electronic structure calculations
Plane wave density functional theory using Julia programming language
DFT-FE: Real-space DFT calculations using Finite Elements
Python package to analyse electron density & electrostatic potential grids
Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
Some python workbooks with various topics from Computational Physics
A physics computational framework for python and ipython
A toolbox for quickly build inputs and analyze results of DFT codes
Python tool to manipulate Gaussian cube files
Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)