Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
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Updated
May 9, 2024 - Python
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
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.
Python package to aid materials design and informatics
Julia package to compute trap-assisted electron and hole capture in semiconductors
Defect structure-searching employing chemically-guided bond distortions
Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.
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
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.
An Ontology for the Materials Design Domain
Tutorial exercises for the OPTIMADE API
JSON schemas and examples representing structural data, characteristic properties, modeling workflows and related data about materials standardizing the diverse landscape of information
Database for Materials
Ermac is a standalone MPDS platform GUI to be embedded in any website
This repository is dedicated to the improvement of ionic conductivity in doped LLZO solid-state electrolytes using machine learning models with simplistic descriptors.
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.
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
Genetic Lookup for Apt Substances
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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