Shibu778
Ph.D. Student, Materials Research Centre, Indian Institute of Science Bangalore
Indian Institute of Science BangaloreBangalore, Karnataka, India
Pinned Repositories
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's Repositories
Shibu778/structure2symmetry
A python command line interface to obtain symmetry information from structure file.
Shibu778/Density-Functional-Theory
Fundamentals and Applications of Density Functional Theory with Interactive Live Scripts and Intuitive Codes
Shibu778/defectpl
A unified package for post-processing optical properties of point defects from first principles calculation.
Shibu778/matgl
Graph deep learning library for materials
Shibu778/Fortran-MOOC
Material related to the PRACE MOOC on Fortran programming
Shibu778/megnet
Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
Shibu778/py4vasp
Python interface for VASP
Shibu778/pymatgen
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.
Shibu778/python-tutorial
This repository is aimed to collect useful resources and create tutorial for beginner, intermediate and advanced python programmer.
Shibu778/qutip
QuTiP: Quantum Toolbox in Python
Shibu778/qutip-tutorials
QuTiP Tutorials
Shibu778/Scientific-C-plus-plus
Repository for participants of the "Scientific C++" training
Shibu778/Shibu778
Shibu778/VaspBandUnfolding
a python class for dealing with VASP WAVECAR.
Shibu778/actions-learning-pathway
Learning automation in Github
Shibu778/ADAQ-SYM
Shibu778/aiida-defects
A plugin for the AiiDA platform providing workflows for calculations with defects
Shibu778/CAS-Workshop
Shibu778/cpython
The Python programming language
Shibu778/irrep
Shibu778/MLforMaterials
Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)
Shibu778/nonrad
Implementation for computing nonradiative recombination rates in semiconductors
Shibu778/NonRad_yp
This code computes the nonradiative recombination at defect centers from first-principles
Shibu778/portfolio-js
My portfolio
Shibu778/pycaret
An open-source, low-code machine learning library in Python
Shibu778/pydefect
Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.
Shibu778/pyzfs
A python package to compute zero-field-splitting tensors for molecules and spin quantum bits in semiconductors.
Shibu778/skills-communicate-using-markdown
My clone repository
Shibu778/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
Shibu778/xas-tools
Tools related to X-ray absorption spectroscopy (XAS)