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dftfun_a_density_functional_theory_solver

A matlab implementation of density functional theory, for demonstrative purpose

dftk.jl

Density-functional toolkit

dftscript_using_gpaw_vasp

Here lists my own written or modified python3 scripts for some DFT calculations using GPAW and/or VASP as the calculator

dft_he

DFT simulation of He atom

dielectric_ml

Supplementary data for: "Modelling the dielectric constants of crystals using machine learning"

disorder

A code for generating irreducible site-occupancy configurations

dist-toolkit

Generate atomic structures for common defects in materials

dlmatreview

doi2bib

get the bibtex string given a doi

dotfiles

A repository for my dotfiles and other system related scripts

dpdata

Manipulating DeePMD-kit, VASP, LAMMPS data formats.

dscribe

DScribe is a python package for creating machine learning descriptors for atomistic systems.

ech60

Numerical Methods using Python

edp

Electron Density Plotter

educational-pwdft

Plane wave DFT code for education

effmass

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

ej_calc

Code for calculation of the exchange coupling constants

elast

ElasT: A toolkit for thermoelastic calculations

elastic

A module for ASE for elastic constants calculation.

elastic-1

Calculate elastic properties using VASP

elastic-constants

Scripts to calculate elastic properties from a set of strained structures

elastic3rd

Calculate 3rd order elastic constant.

elasticpost

POST code for second order elastic constant

elastic_tensor_ml

Machine learning models for predicting the bulk modulus of materials

elastic_vasp

elastool

A toolkit for automatic calculation and analysis of elastic constants

elate

ELATE: Elastic tensor analysis

elatools

ElATools: A tool for analyzing anisotropic elastic properties of the 2D and 3D materials

electronic-bands-tight-binding-model

Calculations of Zincblende electronic band structures with Tight-binding Model

emc

Effective Mass Calculator for Semiconductors