Curated list of known efforts in materials informatics, i.e. in modern materials science

Reproduction of CGCNN for predicting material properties

mechanoChemML library

Utilities for ab initio modeling suite CRYSTAL, developed in Turin University

A suite of scripts and modules that perform menial, tedious and repetitive tasks and operations on VASP files that were hurriedly and haphazardly put together by some intern.

Code implementation of PolyCL

A "sky-scanner" Optimade browser-only GUI

Tools for handling Wannier models with a spin operator, calculating the Wannier model quality and spin-texture plotting.

The optical properties of 2D materials with the VASP code

Basin-Hopping Monte Carlo (BHMC) algorithm coupled with density functional theory (Quantum espresso) package for unbiased global optimization of clusters and nanoparticles