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Ab Initio Python Packages

Python packages with the GitHub topic ab-initio. Sorted by relevance, with stars and monthly downloads.
SMTG-Bham
doped

doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-friendly yet powerful and fully-customisable manner.

10K 253 46
SMTG-Bham
shakenbreak

Defect structure-searching employing chemically-guided bond distortions

10K 121 25
block-hczhai
block2

Efficient parallel quantum chemistry DMRG in MPO formalism

5K 110 33
JuDFTteam
aiida-kkr

AiiDA plugin for the JuKKR codes

3K 16 10
SMTG-Bham
easyunfold

Collection of code for band unfolding

2K 65 15
aiida-vasp
aiida-vasp

A plugin to AiiDA for running simulations with VASP

2K 63 54
block-hczhai
block2-mpi

An efficient MPO implementation of DMRG for quantum chemistry.

2K 110 33
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
pyiron
pyiron

pyiron - an integrated development environment (IDE) for computational materials science.

1K 452 55
tilde-lab
yascheduler

Yet another computing scheduler and cloud orchestration engine

484 5 8
MineralsCloud
phonon-gas-model

Calculate thermodynamic properties of matter using phonon gas model (PGM)

397 17 3
shuaigroup
renormalizer

Quantum dynamics package based on tensor network states

320 70 20
MineralsCloud
cij

High temperature thermal elasticity

236 21 5
espenfl
t4me

T4ME - Transport 4 MatErials - A code to calculate the charge transport in materials, from analytic models and ab-initio

224 6 5
tilde-lab
quantum-esperanto

Very fast parser for the XML logs produced with the VASP, Vienna Ab initio Simulation Package

128 5 1
tilde-lab
tilde

Materials informatics framework for ab initio data repositories

101 18 4
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