Jiongzhi ZHENG's Projects
Additonal code and plugins for working with AiiDA. VASP workflows for batteries and more.
Ab initio simulator for thermal transport and lattice anharmonicity
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 is a powerful software for computational materials science and contains pre-built workflows.
atomate2 is a library of computational materials science workflows
Phonon anharmonicity analysis from molecular dynamics
A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.
Modified EPW code for first principles calculation of electron transport and thermoelectric property of materials, including electron-phonon scattering, defect scattering, and phonon drag.
Analysis tool for force constants
An open-source Python package for creating fast and accurate interatomic potentials.
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.
A public available version of furturemat code that contains core functionalities developed in our lab.
Gaussian Approximation Potential Training
jiongzhi's website
Anharmonic Lattice Dynamics
A Python library to calculate elastic properties of materials.
Analysis tools for phonons
A collection of Phonon and Electron Boltzmann Equation Solvers
A simulation package of phonon-phonon interaction related properties
Export Eigenvectors from Phonopy format to VESTA
The interactive graphing library for Python (includes Plotly Express) :sparkles:
The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).
libAtoms/QUIP molecular dynamics framework: http://www.libatoms.org
Raman tensor calculation using finite displacement method