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Electronic Structure Python Packages

Python packages with the GitHub topic electronic-structure. Sorted by relevance, with stars and monthly downloads.
kumagai-group
vise

VASP Integrated Supporting Environment

10K 27 14
ifilot
pyqint

An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimization

7K 60 15
ifilot
pytessel

An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimization

3K 60 15
JuDFTteam
aiida-kkr

AiiDA plugin for the JuKKR codes

2K 16 10
JuDFTteam
masci-tools

Post-processing toolkit for electronic structure calculations

2K 18 11
SMTG-Bham
easyunfold

Collection of code for band unfolding

2K 65 15
joselado
pyqula

Python library for quantum lattice tight binding models

2K 136 39
tjira
zinq

Lightweight Python engine for electronic structure and quantum dynamics.

2K 0 0
SidRichardsQuantum
vqe-pennylane

Python toolkit for Variational Quantum Eigensolver (VQE), QPE, and QITE workflows for quantum chemistry simulations using PennyLane, supporting reproducible hybrid quantum–classical experiments, using PennyLane.

2K 1 0
JuDFTteam
aiida-fleur

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

2K 15 8
kousuke-nakano
jqmc

jQMC code implements two real-space ab initio quantum Monte Carlo (QMC) methods. Variatioinal Monte Carlo (VMC) and lattice regularized diffusion Monte Carlo (LRDMC) methods. jQMC achieves high-performance computations especially on GPUs.

989 16 2
mfherbst
asedftk

DFTK-based calculator for ASE

851 2 0
shry-project
shry

SHRY (Suite for High-throughput generation of models with atomic substitutions implemented by python) is a tool for generating unique ordered structures corresponding to a given disordered structure.

723 17 2
seixas-research
poraque

For electronic structure calculations.

575 1 0
freude
nano-net

Python framework for tight-binding computations

437 34 15
atomec-project
atomec

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

424 21 12
mala-project
materials-learning-algorithms

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

290 98 27
mfherbst
look4bas

Interactively search for Gaussian basis sets

288 5 3
quantumlib
openfermioncirq

Quantum circuits for simulations of quantum chemistry and materials.

261 294 89
santoshkumarradha
pysktb

Scientific Python package for solving Slater Koster tight-binding topological hamiltonian

250 58 9
epfl-theos
koopmans

Implementation of Koopmans-compliant functionals in Quantum ESPRESSO

190 17 7
felixplasser
theodore

TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis

188 38 13
ifilot
pymodia

Python package for visualizing molecular orbital diagrams

174 3 1
alejandrojuria
tightbinder

General purpose Slater-Koster tight-binding library for electronic structure calculations

162 21 5
    • Data from PyPI, GitHub, ClickHouse, and BigQuery