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/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.
CaptainDasheng/alwsl
Install archlinux as the WSL (Windows Subsystem for Linux) host.
CaptainDasheng/atomate
atomate is a powerful software for computational materials science and contains pre-built workflows.
CaptainDasheng/awesome-deep-learning
A curated list of awesome Deep Learning tutorials, projects and communities.
CaptainDasheng/BioBlender
AddOn for Blender to do molecular work
CaptainDasheng/CASMcode
First-principles statistical mechanical software for the study of multi-component crystalline solids
CaptainDasheng/Comsol
CaptainDasheng/custodian
A simple, robust and flexible just-in-time job management framework in Python.
CaptainDasheng/dft-book
A book on modeling materials using VASP, ase and vasp
CaptainDasheng/fireworks
The Fireworks Workflow Management Repo.
CaptainDasheng/hybrid-perovskites
DFT optimised crystal structures of inorganic and hybrid halide perovskites
CaptainDasheng/HysteresisGUI
Preisach hysteresis model Matlab GUI project
CaptainDasheng/MacroDensity
Analyse VASP density & potential grids using python
CaptainDasheng/MPWorks
merges pymatgen, custodian, and FireWorks into a custom workflow for Materials Project
CaptainDasheng/muse
Multi-algorithm collaborative crystal structure prediction
CaptainDasheng/phaseField
PRISMS Finite Element Phase Field Code
CaptainDasheng/phono3py
A simulation package of phonon-phonon interaction related properties
CaptainDasheng/Phonons
A collection of structures, force constants and phonon data obtained from first-principles calculations
CaptainDasheng/phonopy
Phonon code
CaptainDasheng/plasticity
PRISMS Crystal Plasticity and Continuum Plasticity FEM code
CaptainDasheng/Preisach_Model_MATLAB
CaptainDasheng/pymatgen-db
Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the creation of Materials Project-style databases for management of materials data.
CaptainDasheng/qe-tddft
Time-Dependent Density Functional Theory Integration Schemes
CaptainDasheng/SLMETools
Tools required to calculate the SLME of materials
CaptainDasheng/StarryNight
Monte Carlo codes to simulate the ferroelectric domains in a hybrid perovskite solar cell
CaptainDasheng/SublimeREPL
SublimeREPL - run an interpreter inside ST2 (Clojure, CoffeeScript, F#, Groovy, Haskell, Lua, MozRepl, NodeJS, Python, R, Ruby, Scala, shell or configure one yourself)
CaptainDasheng/twod_materials
High throughput workflow tools for characterizing 2D materials in VASP.
CaptainDasheng/vasp_band_plot
python script for band plot
CaptainDasheng/VASP_TDM
Transition Dipole Moments from VASP WAVECAR
CaptainDasheng/XX-Net
a web proxy tool