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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.

edp

Electron Density Plotter

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.

elastic_tensor_ml

Machine learning models for predicting the bulk modulus of materials

elasticpost

POST code for second order elastic constant

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

enumlib

Derivative structure enumeration library

espins

etapec

Efficiency modelling of photo-electrochemical solar fuel devices

examples

Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Clone or download" button, or follow the "...releases" link below.

exchanges

Exchange parameters of Heisenberg model calculation via Green's function approach

f90-numerical-lib

Numerical library written in FORTRAN 90 containing integration, interpolation, differentiation, etc. routines.

f90wrap

F90 to Python interface generator with derived type support

fckit

A Fortran toolkit for interoperating Fortran with C/C++