Junwei Che (车军伟)'s repositories
thirdorder
calculate third order force constants
AICON2
AICON2: A program for calculating transport properties quickly and accurately
alamode
Ab initio simulator for thermal transport and lattice anharmonicity
amset
Electronic transport properties from first-principles calculations
calphy
A Python library and command line interface for automated free energy calculations
chejunwei2.github.io
Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes
crysxpp
Code for Crysxpp for NPJ Computational Submission
curie_calculator
Magnetic critical temperature Calculator
DFTBP
LAMMPS code for DFTB+
freepaths
Monte Carlo simulator of phonon and heat transport in nanostructures
InterMol
Conversion tool for molecular simulations
kaldo
Anharmonic Lattice Dynamics
kliff
KIM-based Learning-Integrated Fitting Framework (KLIFF).
LIGGGHTS-PFM
This is an academic adaptation of the LIGGGHTS software package, released by the Department of Particulate Flow Modelling at Johannes Kepler University in Linz, Austria http://www.jku.at/pfm
phoebe
A collection of Phonon and Electron Boltzmann Equation Solvers
potfit
potfit force-matching code
pyiron_meltingpoint
A fully automated approach to determine the melting temperature of crystalline materials
QHA
Implementing the quasi-harmonic approximation in 3D
RXMD
RXMD : Linear-Scaling Parallel Reactive Molecular Dynamics Simulation Engine
SpaceGroupIrep
A mathematica package for irreducible representations of space group
TTM_inputs_from_DFT_results
Calculation of the electron-phonon coupling parameter and heat capacities (i.e. all material-specific quantities required for a two-temperature model) from density functional theory results (electron and phonon densities of states, Eliashberg function)
Tutorials_CP2K
Tutorials on CP2K calculations
uf3
UF3: a python library for generating ultra-fast interatomic potentials
upho
Band unfolding for phonons