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University of Notre Dame
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Active-Learning-for-multicomponent-adsorption-in-a-MOF
Active-Learning-for-multicomponent-adsorption-in-a-MOF PublicAn Active learning algorithm for multi-component adsorption prediction in MOF
Python 5
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Sequential-design-adsorption-for-small-molecules-in-MOFs
Sequential-design-adsorption-for-small-molecules-in-MOFs PublicSequential design of adsorption simulation for small molecule adsorption in a MOF
Python
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Water-vapor-adsorption
Water-vapor-adsorption PublicThis is a code repository for routines developed for water vapor adsorption project in idealized structures.
Jupyter Notebook 1
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ORCA-project-Li-ion-battery-material-discovery
ORCA-project-Li-ion-battery-material-discovery PublicThese are important tools written for working with ORCA (a computational chemistry open source package) in a super-computing environment. They include multiple job submission scripts (BASH), multip…
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