VlachosGroup

nextorch

Experimental design and Bayesian optimization library in Python/PyTorch

pMuTT

Python Multiscale Thermochemistry Toolbox (pMuTT)

AIMSim

A Python toolbox to work with molecular similarity

Multiscale-KMC

Kinetic Monte Carlo with multiple time scales and sensitivity analysis

renview

The Reaction Network Viewer (ReNView) generates a graphic representation of the reaction fluxes within the system essential for identifying dominant reaction pathways and mechanism reduction.

openmkm

Opensource software to model heterogeneous catalytic reactions. Based on Cantera

lcnn

Lattice Convolutional Neural Network (LCNN)

PythonGroupAdditivity

First-Principles Semi-Empirical (FPSE) Group Additivity (GA) method for estimating thermodynamic properties of molecules

vlab_workshop_2023

Virtual Kinetics Lab: On-line Workshop 2023

Pdn-Cluster-Structure-Optimization

Dataset, statistical learning-based energy model and structure optimization algorithms in Python for subnanometer Pd clusters supported on Ceria

Pdn-CO-Dynamics

Lattice Kinetic Monte Carlo (KMC) Simulations for Subnanometer Pdn clusters Dynamics under a pressure of CO.

ckbit

Chemical Kinetic Bayesian Inference Toolbox

Zacros-Wrapper

AdsorptionConfiguration_MS2021

DescriptorMap

Automatic descriptor selection and volcano curve generation

GraphLearning

prest

Regularized-Machine-Learning-on-Molecular-Graph-Model-Explains-Systematic-Error-in-DFT-Enthalpies

Data-Training-2020

Data analytics technique training

LigninGraphs

Lignin Structure Determination with Multiscale Graph Modeling

ORR-Optimization

Catalyst structure optimization for the oxygen reduction reaction

Pdn-CO-Stability

Dataset, machine learning models and Monte Carlo simulations in Python for subnanometer CO-adsorbed Pd clusters supported on Ceria

petBOA

Parameter Estimation with Bayesian Optimization

NH3-Dynamic-MKM

NH3 Dynamic MKM based on Ru Crystal Strain

ACS-Workshop-Aug-2023

VLab workshop material for the ACS (CATL) Workshop Aug 16 2023

cantera

Chemical kinetics, thermodynamics, and transport tool suite

ckineticsdb-documentation

CKineticsDB documentation to download, install, and use CKineticsDB software and data locally

openMKM-SI-examples

openMKM - Examples pertaining to the Journal Manuscript.

pQUAD

Python-based Quantification under Uncerainty with Analysis through Deconvolution (pQUAD)

Python-software-engineering

Repository for participants of the "Python software engineering" training