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Quantum-Accelerators
quacc

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

432K 257 70
atomgptlab
jarvis-tools

JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ

169K 10 0
zh217
torch-dct

DCT (discrete cosine transform) functions for pytorch

62K 642 75
materialsproject
atomate2

atomate2 is a library of computational materials science workflows

61K 298 143
mailhexu
tb2j

a python package for computing magnetic interaction parameters

15K 97 36
zerothi
sisl

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

14K 224 65
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.

11K 251 44
SMTG-Bham
shakenbreak

Defect structure-searching employing chemically-guided bond distortions

10K 121 24
pyiron
pyiron-atomistics

pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.

9K 52 18
romerogroup
pyprocar

A Python library for electronic structure pre/post-processing

7K 212 83
QChASM
aarontools

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

3K 58 9
massgh
ipyvasp

See latest documentation below:

3K 2 0
massgh
pivotpy

Python Processing Tool for Vasp Ipnut/Output

3K 13 6
pyiron
pyiron

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

2K 450 55
SMTG-Bham
easyunfold

Band structure unfolding made easy!

2K 64 15
bastonero
aiida-vibroscopy

AiiDA plugin for vibrational spectoscopy using Quantum ESPRESSO.

1K 8 3
pyiron
pyiron-contrib

User developments to extend and modify core pyiron functionality

1K 7 12
dftlibs
numgrid

Numerical integration grid for molecules.

1K 50 14
bobbypaton
dbstep

DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format

1K 59 11
mueslo
fplore

FPLO run evaluation

1K 3 1
eftalgezer
siestastepper

SIESTAstepper runs SIESTA step by step, designed for constrained calculations.

1K 0 0
costrouc
dftfit

Interatomic potential creating using DFT training data.

1K 27 9
CitrineInformatics
dfttopif

Library for parsing Density Functional Theory calculations

884 4 10
leon-venir
mkits

my initial post processing tools for DFT calculations

799 6 0
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