Repositories list

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

  Public
  TeX

  •1•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

• 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

  •3•0•0•1•Updated Aug 18, 2025Aug 18, 2025

• DA4CHE

  Public
  Class notes and Jupyter book for ChBE 4745/6745: Data Analytics for Chemical Engineers

  Makefile

  •

  MIT License

  •0•0•0•0•Updated Aug 15, 2025Aug 15, 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

  •32•38•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

  •0•3•0•0•Updated Sep 12, 2024Sep 12, 2024

• TAPsolver

  Public
  Simulation and Analysis Tool for TAP Reactor Systems

  optimizationdesign-of-experimentspde-solver+ 2catalysis-informaticstransient-kinetics

  Python

  •

  GNU General Public License v2.0

  •4•8•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

  •10•6•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

  •111•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•6•0•0•Updated Nov 25, 2019Nov 25, 2019

• data_analytics_for_engineers

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

  Jupyter Notebook

  •5•9•0•0•Updated Nov 11, 2019Nov 11, 2019

• SIMPLE-NN

  Public
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)

  Python

  •

  GNU General Public License v3.0

  •24•0•0•0•Updated Nov 5, 2019Nov 5, 2019