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Density Functional Theory Python Packages

Python packages with the GitHub topic density-functional-theory. Sorted by relevance, with stars and monthly downloads.
zerothi
sisl

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

11K 224 65
abinit
abipy

Open-source library for analyzing the results produced by ABINIT

4K 141 109
QChASM
aarontools

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

3K 59 9
Exabyte-io
esse

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

3K 7 4
JuDFTteam
aiida-kkr

AiiDA plugin for the JuKKR codes

3K 16 10
feos-org
feos

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

2K 186 31
JuDFTteam
masci-tools

Post-processing toolkit for electronic structure calculations

2K 18 11
tjira
zinq

Lightweight Python engine for electronic structure and quantum dynamics.

2K 0 0
JuDFTteam
aiida-fleur

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

1K 15 8
jxxcr
mdkits

kits for md or dft

1K 3 0
mfherbst
asedftk

DFTK-based calculator for ASE

812 2 0
manassharma07
pyfock

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

627 60 8
pipidog
dfttoolbox

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

525 45 19
ifilot
pydft

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

516 20 4
kYangLi
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.

435 35 4
danielpozsar
grogupy

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

412 0 1
atomec-project
atomec

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

400 21 12
aplowman
castep-parse

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

399 7 4
mala-project
materials-learning-algorithms

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

306 98 27
jxxcr
mdtool

kits for cp2k and abinit

301 3 0
ferchault
apdft

APDFT calculates quantumchemical results for many molecules at once.

298 14 4
LopezGroup-ICIQ
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.

276 18 0
wolearyc
ramannoodle

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

259 10 4
loevlie
cp2k-helper

A package to help accelerate working with cp2k

238 0 1
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