vlachosgroup Goto Github PK

acs-workshop-aug-2023

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

adsorptionconfiguration_ms2021

aimsim

A Python toolbox to work with molecular similarity

cantera

Chemical kinetics, thermodynamics, and transport tool suite

ckbit

Chemical Kinetic Bayesian Inference Toolbox

ckineticsdb-documentation

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

data-training-2020

Data analytics technique training

descriptormap

Automatic descriptor selection and volcano curve generation

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.

graphlearning

intro-to-kmc

Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks

jl_spectra_2_structure

larlasso-gspan

lcnn

Lattice Convolutional Neural Network (LCNN)

ligningraphs

Lignin Structure Determination with Multiscale Graph Modeling

matlab_vasp

Matlab scripts for read/write VASP output/input as well as read/write material studio XSD and XTD file.

multiscale-kmc

Kinetic Monte Carlo with multiple time scales and sensitivity analysis

nextorch

Experimental design and Bayesian optimization library in Python/PyTorch

nh3-dynamic-mkm

NH3 Dynamic MKM based on Ru Crystal Strain

nh3-matlab-microkinetic-model

openmkm

Opensource software to model heterogeneous catalytic reactions. Based on Cantera

openmkm-si-examples

openMKM - Examples pertaining to the Journal Manuscript.

orr-optimization

Catalyst structure optimization for the oxygen reduction reaction

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.

pdn-co-stability

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

pdos_overlap

petboa

Parameter Estimation with Bayesian Optimization

pmutt

Python Multiscale Thermochemistry Toolbox (pMuTT)

pquad

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