Curated list of known efforts in materials informatics, i.e. in modern materials science
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Updated
Jul 12, 2024
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
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.
Isomorphic TypeScript / JavaScript client to aggregate all the official Optimade providers
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.
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