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    41 repositories

    • uncertainty_estimator

      Public
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •1•0•0•0•Updated Apr 15, 2026Apr 15, 2026

    • rmg-yaml-benchmarks

      Public
      Python
      •0•0•0•0•Updated Apr 14, 2026Apr 14, 2026

    • autoscience_workflow

      Public
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •1•0•0•0•Updated Apr 8, 2026Apr 8, 2026

    • CO2_RR_DFT

      Public
      Jupyter Notebook
      •1•0•0•0•Updated Jan 22, 2026Jan 22, 2026

    • CO2RR

      Public
      Stores input files and notebooks for CO2RR model generation
      Jupyter Notebook
      •3•1•1•1•Updated Dec 8, 2025Dec 8, 2025

    • RMG-dev-tutorials

      Public
      A collection of tutorial notebooks for new RMG developers
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •1•0•0•0•Updated Sep 25, 2025Sep 25, 2025

    • ATcT

      Public
      A database collection for the Active Thermochemical Tables
      HTML
      •0•0•0•0•Updated Sep 10, 2025Sep 10, 2025

    • SLRed

      Public
      Sparse Learning for Chemical Reaction Mechanism Reduction
      Python
      •1•0•0•0•Updated Sep 1, 2025Sep 1, 2025

    • CAXpert

      Public
      Coverage-dependent Adsorption energy eXpert (CAXpert) package to predict coverage effect to adsorption energy of surface species.
      Python
      •
      MIT License
      •1•0•0•0•Updated Dec 17, 2024Dec 17, 2024

    • autoscience_models

      Public
      Archive for RMG models generated using Autoscience workflow
      Python
      •
      GNU General Public License v3.0
      •0•0•0•0•Updated Jul 30, 2024Jul 30, 2024

    • bm_project

      Public
      Scripts for BMA paper
      Jupyter Notebook
      •1•0•0•0•Updated Jun 18, 2024Jun 18, 2024

    • rmg2kmc

      Public
      Jupyter Notebook
      •
      MIT License
      •1•0•0•0•Updated Mar 18, 2024Mar 18, 2024

    • QE-scripts

      Public
      This repository has the scripts to run Quantum Espresso (QE) for structure optimization and transition sate search with nudged elastic band(NEB), nudged elastic…
      Python
      •0•0•0•0•Updated Mar 14, 2024Mar 14, 2024

    • ChemCheck

      Public
      PyCanChemAndYouCan2! A tool to check chemistry, in the form of chemkin and cantera files.
      Python
      •
      Other
      •4•12•10•0•Updated Jan 4, 2024Jan 4, 2024

    • gpuhackathon2023

      Public
      A place to keep scripts and results of the Jul 2023 NERSC GPU hackathon
      Jupyter Notebook
      •0•0•7•0•Updated Jul 20, 2023Jul 20, 2023

    • autoscience

      Public
      catch all for autoscience related work
      Jupyter Notebook
      •0•0•0•0•Updated Apr 28, 2023Apr 28, 2023

    • kineticmodelssite

      Public
      a django site for kinetic models
      Python
      •10•4•51•5•Updated Jan 4, 2023Jan 4, 2023

    • cantera-build

      Public
      To help set up a development environment to build Cantera
      0•0•0•0•Updated Jun 3, 2022Jun 3, 2022

    • meOH-synthesis

      Public
      Methanol synthesis on Cu
      HTML
      •1•1•1•0•Updated Apr 14, 2022Apr 14, 2022

    • PyTeCK

      Public
      Automatically test chemical kinetic models using experimental data
      Python
      •
      MIT License
      •12•0•0•0•Updated Apr 8, 2022Apr 8, 2022

    • meOH-analysis

      Public
      cantera scripts for analyzing MeOH model on Cu(111)
      Jupyter Notebook
      •3•0•0•0•Updated Mar 21, 2022Mar 21, 2022

    • ChemKED-database

      Public
      Database of ChemKED files for fundamental combustion experiments
      Creative Commons Attribution 4.0 International
      •20•1•0•0•Updated Mar 4, 2022Mar 4, 2022

    • PyKED

      Public
      Python interface to the ChemKED database format
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •16•0•0•0•Updated Feb 28, 2022Feb 28, 2022

    • CanteraLite

      Public
      A proof of concept for Cantera Matlab Toolbox
      MATLAB
      •0•0•1•0•Updated Jan 27, 2022Jan 27, 2022

    • PES_plotter

      Public
      plots a PES from a cantera cti file
      Jupyter Notebook
      •
      MIT License
      •1•0•0•0•Updated Jan 25, 2022Jan 25, 2022

    • DiscoverFunTimes

      Public
      How to get started on the NU Discovery cluster. Scroll down to see the table of contents.
      HTML
      •12•0•0•0•Updated Jul 20, 2021Jul 20, 2021

    • jax-reactor

      Public
      Differentiable and hardware accelerated chemical kinetics simulations in python using JAX
      automatic-differentiationjitchemical-kinetics
      automatic-differentiationjitchemical-kineticscombustion-modelsjax
      Python
      •
      MIT License
      •1•6•2•0•Updated Dec 23, 2020Dec 23, 2020

    • cpox

      Public
      Reproducable scripts that go with the CPOX paper
      Jupyter Notebook
      •
      MIT License
      •2•1•1•0•Updated Sep 16, 2020Sep 16, 2020

    • mol2vec

      Public
      Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •122•0•0•0•Updated Nov 19, 2019Nov 19, 2019

    • test_scratch

      Public
      DIGITAL Command Language
      •0•0•0•0•Updated Oct 1, 2019Oct 1, 2019
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