WU2JING's repositories
agf
An Atomistic Green's Function solver based on the Zhang-Mingo method.
API_Phonons
This API_Phonons is a set of python scripts and functions for interfacing different packages for phonon modeling.
BoundaryScattering
boundary scattering and strain field scripts
deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
empirical_thermal_conductivity
Estimate the thermal conductivity using empirical models
Euphonic
Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intensities from force constants.
lammps
Public development project of the LAMMPS MD software package
LAMMPS_Examples
Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models
lammpstutorials.github.io
This is the script of my webpage "LAMMPS : Tutorials, Tips, and Scripts"
modecode
Massively parallel vibrational mode calculator.
MulSKIPS
A Kinetic Monte Carlo super-Lattice code designed to simulate with atomic resolution the kinetics of processes (e.g., PVD, CVD, laser annealing) involving elements, alloys and compounds characterized by the sp3 bond symmetry.
nemd_example
Example for NEMD simulation
New-Version-Spectral-decomposition-python-tools
(NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.
NNP_Ga2O3
Neural Network Potential for Beta-Ga2O3
papers
Full data of our published papers
phonon-transmission
Harmonic phonon transmission calculations from molecular dynamics trajectories
PhononSED
Calculation of Phonon Lifetimes using Spectral Energy Density (MD based calculation)
Phonopy_VESTA
Export Eigenvectors from Phonopy format to VESTA
Powder-Spectrum
Compute INS 'powder spectrum' by generate a 'uniform' mesh of Q-points with length |Q|, then calling SNAXS to compute SQW on the grid.
SED
Spectral Energy Density analysis of phonon modes in 2D materials
sisl
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
VASP-plot-modes-1
Code to convert DFPT modes in OUTCAR files to VESTA images