Learning about Quantum Computing and Qunatum technology in general. It includes learning the quantum algorithms, and hardware.

Materials for the ML schools at IISC 2025

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

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 i…

Tools related to X-ray absorption spectroscopy (XAS)

A place to submit conda recipes before they become fully fledged conda-forge feedstocks

Implementation for computing nonradiative recombination rates in semiconductors

A plugin for the AiiDA platform providing workflows for calculations with defects

a python class for dealing with VASP WAVECAR.

A python package to compute zero-field-splitting tensors for molecules and spin quantum bits in semiconductors.

This code computes the nonradiative recombination at defect centers from first-principles

Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.

Material related to the PRACE MOOC on Fortran programming

An open-source, low-code machine learning library in Python

Graph deep learning library for materials

This repository is aimed to collect useful resources and create tutorial for beginner, intermediate and advanced python programmer.

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)

Repository for participants of the "Scientific C++" training

The Python programming language

Python interface for VASP