VlachosGroup's repositories
Multiscale-KMC
Kinetic Monte Carlo with multiple time scales and sensitivity analysis
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.
DescriptorMap
Automatic descriptor selection and volcano curve generation
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
ACS-Workshop-Aug-2023
VLab workshop material for the ACS (CATL) Workshop Aug 16 2023
NH3-Dynamic-MKM
NH3 Dynamic MKM based on Ru Crystal Strain
ckineticsdb-documentation
CKineticsDB documentation to download, install, and use CKineticsDB software and data locally
openMKM-SI-examples
openMKM - Examples pertaining to the Journal Manuscript.
Python-software-engineering
Repository for participants of the "Python software engineering" training