Six_ligand's repositories
1st_VASPKIT_CUP
Source codes of the 1st VASPKIT-PAPATERA CUP Awards
bediakolab_scripts
Various scripts of relevance for Bediako lab, including those used in 'Tunable electrochemistry at twisted bilayer graphene'
CiderPress
Tools for training and evaluating CIDER functionals for use in Density Functional Theory calculations
current_density
Current density using gpaw and ase
DensityTool
DensityTool post-processing program for VASP
DOS-integration
This code can be used to integrate the Density of states (DOS) by simply using Simpson's rule for integration
echo
Electro-Chemical Optimizer
elchempy
A Python framework for the processing and analysis of different types of electrochemical experiments.
Electrocatalysis-microkinetic-analysis
Microkinetic models for electrochemical CO stripping and hydrogen oxidation
emc
Effective Mass Calculator for Semiconductors
kinetic-modelling-CO2R
Kinetics modelling scripts for CO2 to CO scaling paper
KMCLib
A kinetic Monte Carlo Python/C++ library.
lammps-conp
Constant potential method in LAMMPS
lml
Learning Machine Learning
MagMomVisualisation
Extracts atomic the magnetic moment vectors from the OUTCAR from a noncollinear VASP calculation and inserts them into a VESTA file for visualisation. Need to provide the OUTCAR and a vesta file containing the corresponding structure. New VESTA file with magnetic moments inserted will be produced.
MHC_DOS
Generalized MHC kinetics for electrochemical interfaces.
Microkinetics
A script to solve surface catalytic microkinetics equation
notes-python3
中文Python 3笔记
PIO-py3
Principal Interacting Orbital analysis for python 3
probability-density-qm
Visualization of the probability density in quantum chemistry
python_1d_dft
1D density functional theory code in Python
QC
Code to calculate quantum capacitance from density of states
RedStar-Iron
Config files for my GitHub profile.
StrainFieldsInTwistedBilayerGraphene
Data analysis code used in the paper "Strain Fields in Twisted Bilayer Graphene"
theoretical-electrocatalysis
In this repository, we will summarise the procedure of theoretical simulation in electrocatalytic system, it will be a huge task, but it will be interesting to do in the lowdown.
Tutorials_CP2K
Tutorials on CP2K calculations