Zhang Yuwen's repositories
GPUMD
Graphics Processing Units Molecular Dynamics
tdep
The Temperature Dependent Effective Potentials (TDEP) code
VDOS
This Python script, get_VDOS.py, is designed to calculate the Vibrational Density of States (VDOS) from molecular dynamics trajectory files. It supports different file formats and offers flexibility in terms of data processing and analysis.
NEP_CPU
CPU version of NEP
QUIP
libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io
deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
VASP-plot-modes
Code to convert DFPT modes in OUTCAR files to VESTA images
research-method
论文写作与资料分享
TransOpt
The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical conductivities, and electronic thermal conductivities) by using (1) the momentum matrix method (Method 1) or (2) derivative method same as adopted in BoltzTrap (Method 2).
vampire
Atomistic simulator for magnetic materials
jarvis
JARVIS-Tools: an open-source software package for data-driven atomistic materials design
TB2J
a python package for computing magnetic interaction parameters
VaspVib2XSF
Visualize vibrational modes from VASP calculations
sumo
Heavyweight plotting tools for ab initio calculations
effmass
Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.
cp2k
Quantum chemistry and solid state physics software package
AICON2
AICON2: A program for calculating transport properties quickly and accurately
thermo
Data-driven risk-conscious thermoelectric materials discovery
BerryPI
Software to study polarization of crystalline solids with density functional all-electron package
FourPhonon
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.
matminer
Data mining for materials science
dev-sidecar
开发者边车，github打不开，github加速，git clone加速，git release下载加速，stackoverflow加速
spglib
C library for finding and handling crystal symmetries
pymatgen
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 is currently the core analysis code powering the Materials Project.
Tools
DFT post processing tools
wannier90
Official repository of the Wannier90 code
VASP2WAN90_v2_fix
Fixing the VASP2WANNIER90v2 interface