leslie-zheng Goto Github PK

aiida-user-addons

Additonal code and plugins for working with AiiDA. VASP workflows for batteries and more.

aimd

aimd-pathway-visualization

alamode

Ab initio simulator for thermal transport and lattice anharmonicity

anharmonic-lattice-dynamics

Set of codes to extract force constants from force-displacements data, calculate thermal equilbrium state using SCP theory and thermal transport properties based on BTE

atomate

atomate is a powerful software for computational materials science and contains pre-built workflows.

atomate2

atomate2 is a library of computational materials science workflows

dynaphopy

Phonon anharmonicity analysis from molecular dynamics

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.

fc2_fc3_force_constants_traceer

fc_analysis

Analysis tool for force constants

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.

futuremat_public

A public available version of furturemat code that contains core functionalities developed in our lab.

gap

gap-train

Gaussian Approximation Potential Training

hiphive_wrapper_nml

jiongzhi.zheng.github.io

jiongzhi's website

kaldo

Anharmonic Lattice Dynamics

nano_structure_thermal_conductivity-

ph_analysis

Analysis tools for phonons

phoebe

A collection of Phonon and Electron Boltzmann Equation Solvers

phono3py

A simulation package of phonon-phonon interaction related properties

phonopy_vesta

Export Eigenvectors from Phonopy format to VESTA

plotly.py

The interactive graphing library for Python (includes Plotly Express) :sparkles:

python-sscha

The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).

quip

libAtoms/QUIP molecular dynamics framework: http://www.libatoms.org

ramanpy

Raman tensor calculation using finite displacement method

second_order_forceconstants_tracer