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

This is the script of the webpage LAMMPS tutorials.

A python 3.7 library for friction, lubrication and contact mechanics models

Lab materials for MIT 3.320 and Harvard AP 275 courses on atomistic modeling

东南大学毕业论文latex模板

Sample codes for my book on molecular daynsmics simulation

Python in High Performance Computing

Python code to identify and calculate decomposition of materials using Raman spectroscopy

Tool to read a logfile produced by LAMMPS into a simple python data structure with a get()-function providing the log data.

ab initio phonon calculation 2D material

Python - 100天从新手到大师

Quantum Espresso playground

Phonon code

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It i…

Phonon Analysis from Molecular Dynamics Data

A script to compute (phonon) power-spectra, and corresponding frequencies and phonon-lifetimes from atomic positions obtain by molecular dynamics.

Matlab codes to calculate solid-liquid contact angle from Molecular Dynamics simulations

For best reading of the website use

最良心的 Python 教程：

BandUP: Band Unfolding code for Plane-wave based calculations

MD simulation of a Lennard-Jones fluid written in C++.

A software to calculate thermal conductivity quickly and accurately

Lattice thermal conductivity of Si

Repository for students enrolled in Molsim Winter 2020

Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and without ligands/solvents).

Notes, scripts and excercises to conducted studies at Wroclaw University of Technology in winter 2019/2020