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@comocheng CoMoChEng @ NU

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    33 repositories

    • autoscience_workflow

      Public
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •1•0•0•0•Updated Sep 19, 2024Sep 19, 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 band climing image (NEB-CI) algorithm.
      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
      •5•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
      •9•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
      •11•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
      •18•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
      •15•0•0•0•Updated Feb 28, 2022Feb 28, 2022

    • CanteraLite

      Public
      A proof of concept for Cantera Matlab Toolbox
      MATLAB
      •0•0•2•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-differentiationchemical-kineticscombustion-modelsjaxjit
      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
      •1•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
      •112•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

    • conda-openbabel

      Public
      Conda build recipe for Open Babel
      PowerShell
      •4•0•0•0•Updated Oct 1, 2019Oct 1, 2019

    • jsrcomparison

      Public
      Jupyter Notebook
      •0•0•0•0•Updated Jul 8, 2019Jul 8, 2019

    • sella

      Public
      Python
      •
      Other
      •20•0•0•0•Updated May 17, 2019May 17, 2019

    • MSI

      Public
      Python
      •0•0•0•0•Updated Mar 13, 2019Mar 13, 2019

    • nwchem_to_run

      Public
      0•0•1•0•Updated Feb 20, 2019Feb 20, 2019

    • cpox-methane

      Public
      Microkinetic model for catalytic partial oxidation of methane
      Python
      •1•3•0•0•Updated Dec 4, 2018Dec 4, 2018

    • conda-recipes

      Public
      Anaconda conda build recipes for RMG dependencies
      Shell
      •4•0•0•0•Updated Jun 14, 2018Jun 14, 2018

    • rdkit

      Public
      The official sources for the RDKit library
      C++
      •
      Other
      •881•0•0•0•Updated Feb 1, 2018Feb 1, 2018