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

aarontools

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

esse

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

aiida-kkr

AiiDA plugin for the JuKKR codes

feos

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

masci-tools

Post-processing toolkit for electronic structure calculations

zinq

Lightweight Python engine for electronic structure and quantum dynamics.

aiida-fleur

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

mdkits

kits for md or dft

asedftk

DFTK-based calculator for ASE

pyfock

A simplistic and efficient pure-python quantum chemistry library from Phys Whiz.

dfttoolbox

A toolbox for quickly build inputs and analyze results of DFT codes

pydft

Python-based localized-orbital Density Functional Theory code for educational purposes.

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.

grogupy

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

atomec

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

castep-parse

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

materials-learning-algorithms

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

mdtool

kits for cp2k and abinit

apdft

APDFT calculates quantumchemical results for many molecules at once.

gamenet-uq

Repo of GAME-Net-UQ, a graph neural network with uncertainty quantification for predicting the DFT energy of adsorbed intermediates and transition states on monometallic surfaces.

ramannoodle

Efficiently compute off-resonance Raman spectra from first principles calculations (e.g. VASP) using polynomial models and machine learning..

cp2k-helper

A package to help accelerate working with cp2k