Density Functional Theory Python Packages

sisl

Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations

abipy

Open-source library for analyzing the results produced by ABINIT

mdkits

kits for cp2k and abinit

feos

FeOs - A Framework for Equations of State and Classical Density Functional Theory

aarontools

Python tools for automating routine tasks encountered when running quantum chemistry computations.

masci-tools

Post-processing toolkit for electronic structure calculations

aiida-kkr

AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.

esse

JSON schemas and examples representing structural data, characteristic properties, modeling workflows and related data about materials standardizing the diverse landscape of information

zinq

Implementations of electronic structure methods and mathematical algorithms in Zig, focusing on clarity, simplicity, and modern system programming.

aiida-fleur

AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.

pyfock

An efficient and fully parallelized pure python DFT and electronic structure code with GPU acceleration through just-in-time compilation

asedftk

ASE-compatible calculator for DFTK

grogupy

Python package calculating relativistic magnetic interactions for the generalised Heisenberg model.

skala-cuda13x

Skala exchange-correlation functional

pydft

Localized-orbital Density Functional Theory code for educational purposes.

skala-cuda11x

Skala exchange-correlation functional

atomec

Python-based average-atom code for simulations of high energy density phenomena such as in warm dense matter.

koopmans

Implementation of Koopmans-compliant functionals in Quantum ESPRESSO

dfttoolbox

A toolbox to initialize or postpocess several DFT codes

mdtool

kits for cp2k and abinit

deepx-dock

DeepH-dock seamlessly integrates deep learning with first-principles calculations. It serves as a modular and extensible bridge, functioning both as the dedicated interface for the DeepH-pack suite and as a standalone tool for coupling deep learning models with computational materials science workflows.

castep-parse

Input file writers and output file parsers for the density functional theory code CASTEP.

mlx-atomistic

Apple Silicon-native atomistic simulation experiments built on MLX and Metal.

materials-learning-algorithms

Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.