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CatLearn
CatLearn PublicForked from SUNCAT-Center/CatLearn
A machine learning environment for atomic-scale modeling in surface science and catalysis.
Python
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CatKit
CatKit PublicForked from SUNCAT-Center/CatKit
General purpose tools for high-throughput catalysis
Python
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ase-espresso
ase-espresso PublicForked from lmmentel/ase-espresso
ase interface for Quantum Espresso
Python
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cgcnn
cgcnn PublicForked from txie-93/cgcnn
Crystal graph convolutional neural networks for predicting material properties.
Python
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catmap
catmap PublicForked from SUNCAT-Center/catmap
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
Python
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Graphormer
Graphormer PublicForked from microsoft/Graphormer
Graphormer is a deep learning package that allows researchers and developers to train custom models for molecule modeling tasks. It aims to accelerate the research and application in AI for molecul…
Python
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