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1. Active-Learning-for-multicomponent-adsorption-in-a-MOF Active-Learning-for-multicomponent-adsorption-in-a-MOF Public

   An Active learning algorithm for multi-component adsorption prediction in MOF

   Python 7

2. Sequential-design-adsorption-for-small-molecules-in-MOFs Sequential-design-adsorption-for-small-molecules-in-MOFs Public

   Sequential design of adsorption simulation for small molecule adsorption in a MOF

   Python

3. Water-vapor-adsorption Water-vapor-adsorption Public

   This is a code repository for routines developed for water vapor adsorption project in idealized structures.

   Jupyter Notebook 1

4. ORCA-project-Li-ion-battery-material-discovery ORCA-project-Li-ion-battery-material-discovery Public

   These 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…

   Python 5 1