VlachosGroup's repositories
Intro-to-KMC
Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks
SAC-Scaling-Laws
Training Scaling Laws for Single-atom Catalysts on the Support Using Machine Learning
Structure-Optimization
Catalyst structure optimization using kinetic Monte Carlo and machine learning
Fructose-HMF-Model
PFR model for the acid-catalyzed dehydration of fructose to HMF using HCl as the catalyst and generates the kinetic data for conversion, yield, and selectivity of the species as a function of temperature, pH, and time. The model is available in both Python and MATLAB.
matlab_VASP
Matlab scripts for read/write VASP output/input as well as read/write material studio XSD and XTD file.
thermochemical-data-fusion
Code hub.