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Medford Group

Computational chemistry, data science, and catalysis

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  1. data_analytics_ChE data_analytics_ChE Public

    Repository for notes and exercises for ChBE 4745/6745 - Data Analytics for Chemical Engineers.

    Jupyter Notebook 32 30

  2. RYODFT RYODFT Public

    Roll-your-own Density Functional Theory

    Jupyter Notebook 9 5

  3. data_analytics_for_engineers data_analytics_for_engineers Public

    Public portion of COE 3803 "Data Analytics for Engineers" course at Georgia Tech.

    Jupyter Notebook 9 5

  4. TAPsolver TAPsolver Public

    Simulation and Analysis Tool for TAP Reactor Systems

    Python 8 4

  5. bdqm-vip bdqm-vip Public

    Jupyter Notebook 7 10

  6. lammps_interface lammps_interface Public

    A barebones interface for lammps

    Python 6 5

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