There are 28 repositories under density-functional-theory topic.
Density-functional toolkit
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
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.
Deep neural networks for density functional theory Hamiltonian.
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
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
DFT-FE: Real-space DFT calculations using Finite Elements
Plane wave density functional theory using Julia programming language
Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.
Python package to analyse electron density & electrostatic potential grids
Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.
Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format
Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code
Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization
Some python workbooks with various topics from Computational Physics
Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.
Python tool to manipulate Gaussian cube files
A toolbox for quickly build inputs and analyze results of DFT codes
Python tools for automating routine tasks encountered when running quantum chemistry computations.