Dft Python Packages

pymatgen-core

Pymatgen Core

jarvis-tools

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

torch-dct

DCT (discrete cosine transform) functions for pytorch

atomate2

atomate2 is a library of computational materials science workflows

shakenbreak

Defect structure-searching employing chemically-guided bond distortions

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.

quacc

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

tb2j

a python package for computing magnetic interaction parameters

sisl

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

pyiron-atomistics

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

easyunfold

Band structure unfolding made easy!

pyprocar

A Python library for electronic structure pre/post-processing

ipyvasp

See latest documentation below:

aarontools

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

aiida-vibroscopy

Automated all-functionals infrared and Raman spectra, and phonons.

dptb

DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.

numgrid

Numerical integration grid for molecules.

pivotpy

Python Processing Tool for Vasp Ipnut/Output

dbstep

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

dfttopif

Tools for converting from DFT codes into PIF objects

pyiron-contrib

User developments to extend and modify core pyiron functionality

pyiron

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

dftfit

Interatomic potential creating using DFT training data.

fplore

:open_file_folder: A library for evaluating data generated by FPLO runs :mortar_board: