Shibu778

CompPhysicsNotebooks

Jupyter Python Notebooks of "Computational Physics", Landau, Paez, Bordeianu

defectpl

A unified package for post-processing optical properties of point defects from first principles calculation.

Density-Functional-Theory

Fundamentals and Applications of Density Functional Theory with Interactive Live Scripts and Intuitive Codes

kgrid

Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations

LaDa

High-Throughput Computational Physics Framework

matgenb

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

matgl

Graph deep learning library for materials

passivate_nanostructure

Passivating the dangling bonds of the outer atoms of a nanodots/nanoparticle with different elements.

PythonCompphys

Some python workbooks with various topics from Computational Physics

structure2symmetry

A python command line interface to obtain symmetry information from structure file.

Shibu778/passivate_nanostructure

Passivating the dangling bonds of the outer atoms of a nanodots/nanoparticle with different elements.

Shibu778/matminer

Data mining for materials science

Shibu778/matminer_examples

A repo of examples for the matminer (https://github.com/hackingmaterials/matminer) code

Shibu778/MPInterfaces

Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and without ligands/solvents).

Shibu778/phonopy

Phonon code

Shibu778/Pysymmetry

Shibu778/vise

VASP Integrated Supporting Environment

Shibu778/ProgrammingProjects

C++ Programming Tutorial in Chemistry

Shibu778/quantum_coin_game

Notebook for webapp of quantum coin game

Shibu778/training-material

A collection of code examples as well as presentations for training purposes

Shibu778/Tutorial_DWave_QCAutumnSchool_FZJ

Shibu778/as-qc-em-tutorial

Autumn School Quantum Computing and Simulations for Energy Materials - Tutorial

Shibu778/CoFFEE

Corrections for formation energy and eigenvalues for charged defect simulations

Shibu778/defectivator

Tools for generating point defects and defect complexes in periodic crystal structures

Shibu778/defects_workflow

Code used to build the defects dataset for the publication "Machine-learning structural reconstructions for accelerated point defect calculations"

Shibu778/doped

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

Shibu778/figrecipes

recipes for making figures (plotting)

Shibu778/fireworks

The Fireworks Workflow Management Repo.

Shibu778/hugo-minimal-theme

🌱 Easily create a simple one-page website without any code, just using widgets. 轻松创建自己可爱的最小网站

Shibu778/PL-lineshape-code

First principles photoluminescence code repository

Shibu778/project-anant

project anant front end.

Shibu778/project-anant-backend

backend for project anant

Shibu778/pydefect_2d

Shibu778/pyphotonics

Shibu778/pyquante2

Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.

Shibu778/qbox-public

Qbox public repository

Shibu778/QEC_Summer_School_2022

Shibu778/Qiskit-Summer-School-and-Quantum-Challenges

This repository contain links to notes, lectures and solutions to the the qiskit summer school from year 2020 to 2022 and various quantum challenges in between

Shibu778/surfaxe

Dealing with slabs for first principles calculations of surfaces

Shibu778/zfs-code

Zero Field Splitting Code Repository