Pinned Repositories
3D_cube
The repository contains a set of python codes which are responsible for generation and investigation of a 3D cubic structure of ferroelectric ceramics using the FlexPDE which solved kinetic and Laplace's equations.
abipy
Open-source library for analyzing the results produced by ABINIT
aimd
alwsl
Install archlinux as the WSL (Windows Subsystem for Linux) host.
amset
Electronic transport properties from first-principles calculations
ascii-phonons
Blender extensions for illustrations of phonons
atomai
Deep and Machine Learning for Microscopy
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.
random-exchange-atoms
In this package, you can exchange atoms in crystal structures randomly with pymatgen.
ShengBTE
An interface between CASTEP and ShengBTE
CaptainDasheng's Repositories
CaptainDasheng/Lammps-Data-File-Generator
Generate data file for lammps using force field and a POSCAR (VASP) like input file.
CaptainDasheng/Rvasp
Tools for loading, manipulating and plotting VASP files within R
CaptainDasheng/ScriptsForVASP
Making life easier using scripting languages (Bash and Python) to facilitate multiple VASP simulation jobs preparation, submission and analysis.
CaptainDasheng/Vasp-PV
A shell script for calculating many interesting materials' parameters for photovoltaic applications, includng Band gap, polarisation
CaptainDasheng/vasp_unfold