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1st_vaspkit_cup

Source codes of the 1st VASPKIT-PAPATERA CUP Awards

2022-machine-learning-specialization

2dcalculations

Code for simulating 2D layered materials!

aiida-vasp

A plugin to AiiDA for running simulations with VASP

beautiful-atoms

Python module for drawing and rendering beautiful atoms and molecules using Blender.

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

compchem_toolkit

Collection of python functions to work with aiida, pymatgen and VASP. Designed to speed up input setup and output analysis.

current_density

Current density using gpaw and ase

deltaspin

A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP

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

effmass

Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.

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

electrochemical-barrier

electrochemicalkinetics.jl

Electrochemical reaction rate modeling and nonequilibrium phase maps (via AD)

emc

Effective Mass Calculator for Semiconductors

envtb

gocia

Global Optimizer for Clusters, Interfaces, and Adsorbates

inner-peace

kinetic-modelling-co2r

Kinetics modelling scripts for CO2 to CO scaling paper

kmclib

A kinetic Monte Carlo Python/C++ library.

kolbe_electrolysis_mechanisms

lammps-conp

Constant potential method in LAMMPS

lml

Learning Machine Learning

lobsterpy

Package to automatically analyze Lobster runs

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.

matgenb

Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.