WU2JING

Atomistic-Green-function

Atomistic Green's function (AGF) method for phonon transport

sisl

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

-Phonon-vibration-visualization-by-lammps-and-phonopy

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.

Euphonic

Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intensities from force constants.

VASP-plot-modes-1

Code to convert DFPT modes in OUTCAR files to VESTA images

API_Phonons

This API_Phonons is a set of python scripts and functions for interfacing different packages for phonon modeling.

PyNEP

PhononSED

Calculation of Phonon Lifetimes using Spectral Energy Density (MD based calculation)

NPR

The datasets (MTP potential, training set and LAMMPS input file) generated during the NPR study for graphene

DeePMD

The learning process of DeePMD

modecode

Massively parallel vibrational mode calculator.

python

These python or matlab scripts are written to calculate thermal conductivity and negative parameters

agf

An Atomistic Green's Function solver based on the Zhang-Mingo method.

lammps

Public development project of the LAMMPS MD software package

lammpstutorials.github.io

This is the script of my webpage "LAMMPS : Tutorials, Tips, and Scripts"

New-Version-Spectral-decomposition-python-tools

(NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.

BoundaryScattering

boundary scattering and strain field scripts

homepage

my hompage

Phonon

The meathod to calculate phonon dispersion

deepmd-kit

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

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.

empirical_thermal_conductivity

Estimate the thermal conductivity using empirical models

SED

Spectral Energy Density analysis of phonon modes in 2D materials

nemd_example

Example for NEMD simulation

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.

NNP_Ga2O3

Neural Network Potential for Beta-Ga2O3

Phonopy_VESTA

Export Eigenvectors from Phonopy format to VESTA

phonon-transmission

Harmonic phonon transmission calculations from molecular dynamics trajectories

LAMMPS_Examples

Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models