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/ShengBTE
An interface between CASTEP and ShengBTE
CaptainDasheng/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.
CaptainDasheng/abipy
Open-source library for analyzing the results produced by ABINIT
CaptainDasheng/aimd
CaptainDasheng/ascii-phonons
Blender extensions for illustrations of phonons
CaptainDasheng/BerryPI
Software to study polarization of crystalline solids with density functional all-electron package
CaptainDasheng/DiffStress
A tool to obtain tensorial stress states from lattice-strains using fully anisotropic diffraction elastic constants
CaptainDasheng/DMFTwDFT
A framework to treat strongly correlated materials using beyond-DFT methods
CaptainDasheng/hypercarlo
HyPerCarlo is a Monte Carlo lattice simulator for Hybrid Perovskites. This was inspired by Jarvist Frost's StarryNight code: http://pubs.acs.org/doi/abs/10.1021/nl500390f, "Atomistic Origins of High-Performance in Hybrid Halide Perovskite Solar Cells". Nano Lett., 2014, 14 (5), pp 2584–2590. However, I wanted to write my own lattice simulator with nice classes etc. The main reason I wanted to do this was to make a nice, clean code that I could use for a wide variety of models extending beyond hybrid perovskites. I.e anything with a lattice-Hamiltonian. I also want to eventually let users specify their own lattice Hamiltonians in input files, however in initial stages these will be hard-coded in. Note: I want this model to treat longer range interactions in a more rigorous manner so I will need to use an algorithm along the lines of http://csml.northwestern.edu/resources/Preprints/mclr.pdf. Andrew P. McMahon, Theory and Simulation of Materials, Imperial College London. Code was begun on 25/1/2016
CaptainDasheng/interface_stability
CaptainDasheng/Julia-Phonons
Julia codes to play with Phonons
CaptainDasheng/MatLabBandDosPlot
MatLab function and scripts to plot Bandstructure, Dos and Optical Properties using CASTEP *.csv data.
CaptainDasheng/mint
Materials Interface: methods in computational materials science
CaptainDasheng/MMP2_learn
learning MMP2
CaptainDasheng/Optical-Modeling
Optical Modeling (Transfer Matrix): Modeling the light propogation, light absorption, transmission, and reflection in a multi-layer thin-film stack and current in solar cells.
CaptainDasheng/p4vasp
p4vasp, the VASP Visualization Tool
CaptainDasheng/phonon_bandplot
This script would fix the band ordering problem in phonopy-bandplot.
CaptainDasheng/Phonopy-Spectroscopy
A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.
CaptainDasheng/PROPhet
PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches
CaptainDasheng/pyband
band plot using python matplotlib
CaptainDasheng/pyPRISM
A framework for conducting polymer reference interaction site model (PRISM) calculations
CaptainDasheng/PyProcar
A python package for analyzing PROCAR files obtained from VASP and Abinit
CaptainDasheng/QSTEM
STEM/TEM/Coherent CBED image simulations
CaptainDasheng/Revealing-Ferroelectric-Switching-Character-Using-Deep-Recurrent-Neural-Networks
The ability to manipulate domains and domain walls underpins function in a range of next-generation applications of ferroelectrics. While there have been demonstrations of controlled nanoscale manipulation of domain structures to drive emergent properties, such approaches lack an internal feedback loop required for automation. Here, using a deep sequence-to-sequence autoencoder we automate the extraction of features of nanoscale ferroelectric switching from multichannel hyperspectral band-excitation piezoresponse force microscopy of tensile-strained PbZr0.2Ti0.8O3 with a hierarchical domain structure. Using this approach, we identify characteristic behavior in the piezoresponse and cantilever resonance hysteresis loops, which allows for the classification and quantification of nanoscale-switching mechanisms. Specifically, we are able to identify elastic hardening events which are associated with the nucleation and growth of charged domain walls. This work demonstrates the efficacy of unsupervised neural networks in learning features of the physical response of a material from nanoscale multichannel hyperspectral imagery and provides new capabilities in leveraging multimodal in operando spectroscopies and automated control for the manipulation of nanoscale structures in materials.
CaptainDasheng/ttable3
ttable3: Mean or Median Comparison for a lot of variables between two groups with formatted table output.
CaptainDasheng/VASP
Scripts for analyzing VASP output and preparing VASP input.
CaptainDasheng/VaspBandUnfolding
a python class for dealing with VASP WAVECAR.
CaptainDasheng/VaspVib2XSF
Visualize vibrational modes from VASP calculations
CaptainDasheng/workshop-2017
Assets for the 2017 Materials Project workshop
CaptainDasheng/XtalOpt
Official public repository for the XtalOpt crystallographic evolutionary algorithm