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amset

Electronic transport properties from first-principles calculations

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

dftd4

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

dfttoolbox

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

easyunfold

Unfolding band structures made easy

elastic3rd

Calculate 3rd order elastic constant.

electra

Electron Transport (ELECTRA), open source code from the "GENESIS" project

elphbolt

A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.

epw-nano

Modified EPW code for first principles calculation of electron transport and thermoelectric property of materials, including electron-phonon scattering, defect scattering, and phonon drag.

flare

An open-source Python package for creating fast and accurate interatomic potentials.

fourphonon

Our paper has been accepted at Comput Phys Commun and is available online: https://doi.org/10.1016/j.cpc.2021.108179. We highly recommend you put your related questions in 'Discussions' section.

fourthorder

In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). Please post your questions in the 'Discussion' section of FourPhonon repository.

giftbte

An efficient deterministic solver for phonon BTE

gpu_pbte

hefei-namd

ab-initio nonadiabatic molecular dynamics program

hefei-namd-dev

Hefei-NAMD is an ab initio non-adiabatic molecular dynamics program based on time-dependent density-functional theory and surface hopping methods to investigate ultrafast dynamics of excited carriers and their coupling to other quasiparticles in real and momentum space, energy and time scale.

interphon

Interfacial Phonon code

kproj

KPROJ: A Band Unfolding Program

lobsterpy

Package to automatically analyze Lobster runs

nvnmd

perturbopy

Suite of Python scripts for Perturbo testing and postprocessing

phonopy

Phonon code

pygwbse

python workflow for GW-BSE calculation

pyw90

A VASP and Wannier90 interfaced tool for projection analysis and fully automated dis energy window optimization

q-robot

shengbte-off-diagonal

The glass-like thermal conductivity from off-diagonal is integrated into ShengBTE code.

smatool

Open-source first-principles computational toolkit for the efficient calculation of the strength of materials in 1D, 2D, and 3D materials at both zero and finite temperatures

tdep

The Temperature Dependent Effective Potentials (TDEP) code

tdep.tools

vasp2kp

to compute kp parameters and Lande g-factors directly from the VASP wavefunctions. Ref: Zhang et al., Chin. Phys. Lett. 40, 127101 (2023) https://doi.org/10.1088/0256-307X/40/12/127101