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    48 repositories

    • DA4CHE

      Public
      Class notes and Jupyter book for ChBE 4745/6745: Data Analytics for Chemical Engineers
      Python
      •
      Creative Commons Attribution 4.0 International
      •0•0•0•0•Updated Aug 13, 2026Aug 13, 2026

    • training-materials

      Public
      Contains grad-student and VIP training materials. Interactive jupyter notebooks as well as a static jupyter-book.
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •4•1•0•1•Updated Aug 11, 2026Aug 11, 2026

    • tapsolver_pdh

      Public
      TAPsolver kinetic analysis of propane dehydrogenation TAP reactor data at varied temperatures
      Python
      •
      GNU General Public License v3.0
      •0•1•0•0•Updated Aug 6, 2026Aug 6, 2026

    • pirnn_cryst

      Public
      A physics-informed recurrent neural network (PIRNN) framework for modeling and simulating batch cooling dynamics.
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •1•1•0•0•Updated Apr 15, 2026Apr 15, 2026

    • Accelerated-Computational-Materials-Discovery-for-Electrochemical-Nutrient-Recovery

      Public
      TeX
      •0•0•0•0•Updated Aug 21, 2025Aug 21, 2025

    • Formation-of-carbon-induced-nitrogen-centered-radicals-on-titanium-dioxide-under-illumination

      Public
      GGA and Hybrid DFT calculations of carbon-nitrogen intermediates on TiO2 (110) O-Vacancy site
      Python
      •1•0•0•0•Updated Aug 20, 2025Aug 20, 2025

    • Alloy-Pourbaix-Diagram-Plotter

      Public
      Generate binary alloy's Pourbaix diagram considering N-containing ligands
      Python
      •1•0•0•0•Updated Jul 23, 2025Jul 23, 2025

    • data_analytics_ChE

      Public
      Repository for notes and exercises for ChBE 4745/6745 - Data Analytics for Chemical Engineers.
      Jupyter Notebook
      •33•41•0•0•Updated Sep 25, 2024Sep 25, 2024

    • kinn-tap

      Public
      TAP Reactor Modeling through Kinetics-informed Neural Networks
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •1•3•0•0•Updated Sep 12, 2024Sep 12, 2024

    • TAPsolver

      Public
      Simulation and Analysis Tool for TAP Reactor Systems
      optimizationdesign-of-experimentspde-solver
      optimizationdesign-of-experimentspde-solvercatalysis-informaticstransient-kinetics
      Python
      •
      GNU General Public License v2.0
      •5•11•0•0•Updated Jan 3, 2024Jan 3, 2024

    • Screening-Metal-Compound-Active-Sites-N2-Adsorption

      Public
      Repository for data and scripts associated with manuscript.
      Jupyter Notebook
      •1•1•0•0•Updated Oct 25, 2023Oct 25, 2023

    • bdqm-vip

      Public
      Jupyter Notebook
      •11•5•0•1•Updated Aug 22, 2023Aug 22, 2023

    • metal_oxides_screening_for_photocatalytic_nitrogen_fixation

      Public
      Repository for screening data
      Jupyter Notebook
      •1•0•0•0•Updated Jun 30, 2023Jun 30, 2023

    • kinn

      Public
      Kinetics-Informed Neural Networks
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •5•0•0•0•Updated Apr 23, 2023Apr 23, 2023

    • amptorch

      Public
      AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch
      C++
      •
      GNU General Public License v3.0
      •35•1•0•0•Updated Jan 23, 2023Jan 23, 2023

    • dft-training

      Public
      Training materials for computing adsorption energies and other quantities with DFT
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •4•2•1•0•Updated Jan 13, 2023Jan 13, 2023

    • conformal_prediction_in_latent_space

      Public
      Scripts and data for uncertainty quantification using conformal prediction paper.
      Jupyter Notebook
      •2•2•0•0•Updated Dec 15, 2022Dec 15, 2022

    • GMP_AmpTorch_Tests

      Public
      Test scripts for GMP featurization scheme using AmpTorch
      Python
      •2•0•0•0•Updated Aug 30, 2022Aug 30, 2022

    • GALJ-MOF

      Public
      Python
      •
      GNU General Public License v3.0
      •2•0•0•0•Updated Mar 14, 2022Mar 14, 2022

    • catmap

      Public
      Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
      Python
      •
      GNU General Public License v3.0
      •116•2•0•1•Updated Sep 7, 2021Sep 7, 2021

    • molecule_rxn

      Public
      Python
      •2•0•0•0•Updated Aug 10, 2021Aug 10, 2021

    • nnff-training

      Public
      Training materials for neural network force fields
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •1•0•0•0•Updated Jul 1, 2021Jul 1, 2021

    • Rh_biomass_ML

      Public
      C++
      •0•0•0•0•Updated Jun 28, 2021Jun 28, 2021

    • predict_K_H

      Public
      Python
      •5•1•0•0•Updated Jun 4, 2021Jun 4, 2021

    • Prospects-and-Challenges-for-Solar-Fertilizers

      Public
      TeX
      •0•0•0•0•Updated Dec 30, 2020Dec 30, 2020

    • Analysis-of-Photocatalytic-Nitrogen-Fixation

      Public
      TeX
      •0•0•0•0•Updated Dec 30, 2020Dec 30, 2020

    • Computational-Study-of-Transition-Metal-Substitutions

      Public
      TeX
      •0•0•0•0•Updated Dec 30, 2020Dec 30, 2020

    • ML_iterative_algorithm

      Public
      Python
      •2•0•0•0•Updated Apr 14, 2020Apr 14, 2020

    • low_throughput_calcs

      Public
      Python
      •0•0•0•0•Updated Feb 26, 2020Feb 26, 2020

    • lammps_interface

      Public
      A barebones interface for lammps
      Python
      •5•7•1•0•Updated Nov 25, 2019Nov 25, 2019
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