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autoscience

catch all for autoscience related work

autoscience_models

Archive for RMG models generated using Autoscience workflow

bm_project

Scripts for BMA paper

cantera-build

To help set up a development environment to build Cantera

cantera-examples

Example Cantera scripts

canteralite

A proof of concept for Cantera Matlab Toolbox

chemcheck

PyCanChemAndYouCan2! A tool to check chemistry, in the form of chemkin and cantera files.

chemked-database

Database of ChemKED files for fundamental combustion experiments

conda-openbabel

Conda build recipe for Open Babel

conda-recipes

Anaconda conda build recipes for RMG dependencies

cpox

Reproducable scripts that go with the CPOX paper

cpox-methane

Microkinetic model for catalytic partial oxidation of methane

discoverfuntimes

How to get started on the NU Discovery cluster. Scroll down to see the table of contents.

gpuhackathon2023

A place to keep scripts and results of the Jul 2023 NERSC GPU hackathon

jax-reactor

Differentiable and hardware accelerated chemical kinetics simulations in python using JAX

jsrcomparison

kineticmodelssite

a django site for kinetic models

meoh-analysis

cantera scripts for analyzing MeOH model on Cu(111)

meoh-synthesis

Methanol synthesis on Cu

mol2vec

Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures

msi

nwchem_to_run

pes_plotter

plots a PES from a cantera cti file

pyked

Python interface to the ChemKED database format

pyteck

Automatically test chemical kinetic models using experimental data

qe-scripts

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.

rdkit

The official sources for the RDKit library

rmg-database

The database of chemical parameters used with Reaction Mechanism Generator

rmg-py

Python version of the amazing Reaction Mechanism Generator (RMG).

rmg2kmc