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

RXMD : Linear-Scaling Parallel Reactive Molecular Dynamics Simulation Engine

Python python toolset for Structure-Informed Property and Feature Engineering with Neural Networks. It offers unique advantages through (1) effortless extensibility, (2) optimizations for ordered, dilute, and random atomic configurations, and (3) automated model tuning.

Game-Engine Assisted Research framework for Scientific computing (GEARS) in Virtual Reality

An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution of Jaguar and AutoTS calculations for molecular thermodynamics and kinetics.

Predict materials properties using only the composition information!

QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine

A "sky-scanner" Optimade browser-only GUI

ALLM: Active Learning for Accelerated Design of Layered Materials

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

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

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

Exabyte.io platform documentation containing a detailed explanation of the entities, and their relationship, as well as a list of hands-on video tutorials.

Ermac is a standalone MPDS platform GUI to be embedded in any website

ExPrESS: Exabyte Property Extractor, Sourcer, Serializer. A python package allowing to extract and standardize materials data from native format for physics-based simulation engines.