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/atomai
Deep and Machine Learning for Microscopy
CaptainDasheng/atomistica
Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS
CaptainDasheng/band_unfolding
BandUP: Band Unfolding code for Plane-wave based calculations
CaptainDasheng/ChemDASH
Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments
CaptainDasheng/Depix
Recovers passwords from pixelized screenshots
CaptainDasheng/DynaPhoPy
Phonon Analysis from Molecular Dynamics Data
CaptainDasheng/Elastic2020
CaptainDasheng/fonts
Font files available from Google Fonts
CaptainDasheng/galore
Gaussian and Lorentzian smearing of simulated spectra
CaptainDasheng/goldendict
A feature-rich dictionary lookup program, supporting multiple dictionary formats (StarDict/Babylon/Lingvo/Dictd) and online dictionaries, featuring perfect article rendering with the complete markup, illustrations and other content retained, and allowing you to type in words without any accents or correct case.
CaptainDasheng/GPUMD
https://gpumd.zheyongfan.org
CaptainDasheng/LAMMPS-examples
Extending and Modifying LAMMPS Writing Your Own Source Code, published by Packt
CaptainDasheng/navolo
CaptainDasheng/navolo.github.io
CaptainDasheng/openprotein
A PyTorch framework for prediction of tertiary protein structure
CaptainDasheng/prospr
ProSPr: Protein Structure Prediction
CaptainDasheng/pulse
PULSE: Self-Supervised Photo Upsampling via Latent Space Exploration of Generative Models
CaptainDasheng/pycp2k
Python Cp2k interface
CaptainDasheng/pymatgen-examples
CaptainDasheng/q-e_schrodinger
Quantum ESPRESSO package for integration into Schrödinger’s Materials Science Suite
CaptainDasheng/slabcc
SLABCC: Total energy correction code for charged periodic slab models
CaptainDasheng/Strainpp
Implementation of geometric phase analysis (GPA) in C++
CaptainDasheng/stylegan
StyleGAN - Official TensorFlow Implementation
CaptainDasheng/ThermoPlotter
A simple tool for making plotting scripts for thermoelectrics codes used in computational materials science.
CaptainDasheng/Tutorials_DFTB_plus
Tutorials with density functional tight-binding (DFTB+) package
CaptainDasheng/vampire
Atomistic simulator for magnetic materials
CaptainDasheng/VASP-Workshop-2019
CaptainDasheng/Vasp2Visual
Post processing PowerShell Module for Vasp output.
CaptainDasheng/waifu2x-ncnn-vulkan
waifu2x converter ncnn version, runs fast on intel / amd / nvidia GPU with vulkan
CaptainDasheng/Z2Pack
A tool for calculating topological invariants.