Curated list of known efforts in materials informatics = modern materials science

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening

Python package to aid materials design and informatics

Defect structure-searching employing chemically-guided bond distortions

Julia package to compute trap-assisted electron and hole capture in semiconductors

Positive and Unlabeled Materials Machine Learning (pumml) is a code that uses semi-supervised machine learning to classify materials from only positive and unlabeled examples.

Materials Design by Monte Carlo Tree Search

Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.

Python package to interact with high-dimensional representations of the chemical elements

An Ontology for the Materials Design Domain

Tutorial exercises for the OPTIMADE API

A standalone React.js/Redux based web application for the design and visualization of atomistic materials structures. Used at Mat3ra.com and can be deployed in standalone mode.

Computational experiments using SMACT for materials design

JSON schemas and examples representing structural data, characteristic properties, modeling workflows and related data about materials standardizing the diverse landscape of information

Materials Design in Javascript (made.js). A JavaScript (Node) library allowing for the creation and manipulation of material structures from atoms up on the web.

Genetic Lookup for Apt Substances

Isomorphic TypeScript / JavaScript client to aggregate all the official Optimade providers

Bruker's TOPAS X-ray diffraction calculations parser

Example usage of Exabyte.io platform through its RESTful API: programmatically create materials and modeling workflows, execute simulations on the cloud, analyze data and build machine learning models