similt Goto Github PK

abinittutorials

directory with the solutions for the abinit tutorials

ase_tools

Tools to be used with the Atomic Simulation Environment (ASE). Currently, the main features are for VASP.

atb2lammps

Convert files from the ATB repository to LAMMPS format

atomiccontributions

Vizualisation of Atomic Contributions to Phonon Modes

atomsk

Atomsk: A Tool For Manipulating And Converting Atomic Data Files -

bagel

Brilliantly Advanced General Electronic-structure Library

building-a-cnn-in-keras-tutorial

This notebook goes along with my CNN article on Medium

building-a-spam-filter

Example of a spam filter for SMS messages using the Naive Bayes algorithm.

burai

BURAI, a GUI system of Quantum ESPRESSO

carriercapture.jl

Package to compute trap-assisted electron and hole capture in semiconducting compounds

castep-sumo-tutorial

charged-defects-framework

python and bash scripts for setting up and post-processing of charged defects calculations

clandpol

Polarisable force field for ionic liquids

coffee

Corrections for formation energy and eigenvalues for charged defect simulations

conquest-release

Files for CONQUEST public release

data_analysis

Analyzing NYC High School Data

defect-formation-calculation

densitytool

DensityTool post-processing program for VASP

distortperovskite

Script to generate distorted perovskite structures

dmftwdft3

A framework to treat strongly correlated materials using beyond-DFT methods

doped

Collection of Python modules & functions to perform and process solid-state defect calculations

dynaphopy

Phonon anharmonicity analysis from molecular dynamics

effectivemasstheory

Calculate simple semiconductor properties from effective mass theory using python

elasticpost

POST code for second order elastic constant

elastool

A toolkit for automatic calculation and analysis of elastic constants

electronic-structure-visualization

Visualizations

elphmod

Python modules for electron–phonon models

emc

Effective Mass Calculator for Semiconductors

espresso

Notes and tutorials on density functional theory calculations using Quantum Espresso.

face-and-eyes-detection-using-open-cv