Curated list of known efforts in materials informatics = modern materials science
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Updated
Feb 29, 2024
Curated list of known efforts in materials informatics = modern materials science
Game-Engine Assisted Research framework for Scientific computing (GEARS) in Virtual Reality
RXMD : Linear-Scaling Parallel Reactive Molecular Dynamics Simulation Engine
QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine
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
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.
Ermac is a standalone MPDS platform GUI to be embedded in any website
Predict materials properties using only the composition information!
A "sky-scanner" Optimade browser-only GUI
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
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.
ExPrESS: Exabyte Property Extractor, Sourcer, Serializer. A python package allowing to extract and standardize materials data from native format for physics-based simulation engines.
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
Add a description, image, and links to the materials-genome topic page so that developers can more easily learn about it.
To associate your repository with the materials-genome topic, visit your repo's landing page and select "manage topics."