All

44 repositories

pQUAD
Public
Python-based Quantification under Uncerainty with Analysis through Deconvolution (pQUAD)
Python
•
MIT License
•0•0•0•1•Updated Apr 13, 2026Apr 13, 2026
AIMSim
Public
A Python toolbox to work with molecular similarity
machine-learning clustering
machine-learning clustering
Python
•
MIT License
•5•45•3•0•Updated Sep 9, 2025Sep 9, 2025
pMuTT
Public
Python Multiscale Thermochemistry Toolbox (pMuTT)
nasa thermochemistry thermdat
nasa thermochemistry thermdat dft-to-thermdat
Python
•25•48•28•0•Updated Jul 13, 2025Jul 13, 2025
PythonGroupAdditivity
Public
First-Principles Semi-Empirical (FPSE) Group Additivity (GA) method for estimating thermodynamic properties of molecules
Python
•
MIT License
•9•9•2•0•Updated Jul 12, 2025Jul 12, 2025
Distance-aware_Molecular_Property_Prediction
Public
HTML
•
MIT License
•0•3•0•0•Updated May 5, 2025May 5, 2025
nextorch
Public
Experimental design and Bayesian optimization library in Python/PyTorch
pytorch bayesian-optimization design-of-experiments
pytorch bayesian-optimization design-of-experiments experimental-design
Python
•
MIT License
•11•56•4•1•Updated Aug 5, 2024Aug 5, 2024
renview
Public
The Reaction Network Viewer (ReNView) generates a graphic representation of the reaction fluxes within the system essential for identifying dominant reaction pa…
Python
•
GNU Lesser General Public License v3.0
•11•24•12•2•Updated Jul 23, 2024Jul 23, 2024
Similarity-based-ML
Public
Jupyter Notebook
•
MIT License
•0•0•0•0•Updated Jul 10, 2024Jul 10, 2024
vlab_workshop_2023
Public
Virtual Kinetics Lab: On-line Workshop 2023
Jupyter Notebook
•
MIT License
•5•11•0•0•Updated Feb 2, 2024Feb 2, 2024
openmkm
Public
Opensource software to model heterogeneous catalytic reactions. Based on Cantera
Python
•
MIT License
•12•19•14•0•Updated Jan 18, 2024Jan 18, 2024
ckineticsdb-documentation
Public
CKineticsDB documentation to download, install, and use CKineticsDB software and data locally
Other
•2•0•0•0•Updated Dec 10, 2023Dec 10, 2023
petBOA
Public
Parameter Estimation with Bayesian Optimization
Python
•
MIT License
•1•3•0•0•Updated Oct 31, 2023Oct 31, 2023
ACS-Workshop-Aug-2023
Public
VLab workshop material for the ACS (CATL) Workshop Aug 16 2023
Jupyter Notebook
•
MIT License
•1•0•0•0•Updated Aug 23, 2023Aug 23, 2023
openMKM-SI-examples
Public
openMKM - Examples pertaining to the Journal Manuscript.
Component Pascal
•1•0•0•0•Updated May 22, 2023May 22, 2023
DescriptorMap
Public
Automatic descriptor selection and volcano curve generation
kinetic-modeling volcano-plot
kinetic-modeling volcano-plot
Python
•
MIT License
•2•5•10•0•Updated May 9, 2023May 9, 2023
NH3-Dynamic-MKM
Public
NH3 Dynamic MKM based on Ru Crystal Strain
MATLAB
•
MIT License
•0•0•0•0•Updated May 1, 2023May 1, 2023
LigninGraphs
Public
Lignin Structure Determination with Multiscale Graph Modeling
chemistry computational-chemistry
chemistry computational-chemistry
Python
•
MIT License
•7•3•1•2•Updated Feb 19, 2023Feb 19, 2023
Zacros-Wrapper
Public
Python
•
Other
•0•5•0•1•Updated Feb 3, 2023Feb 3, 2023
ORR-Optimization
Public
Catalyst structure optimization for the oxygen reduction reaction
Python
•
MIT License
•0•2•1•13•Updated Dec 8, 2022Dec 8, 2022
Multiscale-KMC
Public
Kinetic Monte Carlo with multiple time scales and sensitivity analysis
kinetic-monte-carlo
kinetic-monte-carlo
C++
•
Other
•9•28•0•0•Updated Oct 29, 2022Oct 29, 2022
cantera
Public
Chemical kinetics, thermodynamics, and transport tool suite
C++
•
Other
•412•0•0•0•Updated Oct 24, 2022Oct 24, 2022
Python-software-engineering
Public
Repository for participants of the "Python software engineering" training
Jupyter Notebook
•
Creative Commons Attribution 4.0 International
•26•0•0•0•Updated Jun 15, 2022Jun 15, 2022
AdsorptionConfiguration_MS2021
Public
Python
•
MIT License
•0•5•0•0•Updated Mar 10, 2022Mar 10, 2022
Pdn-CO-Stability
Public
Dataset, machine learning models and Monte Carlo simulations in Python for subnanometer CO-adsorbed Pd clusters supported on Ceria
machine-learning atomic-design catalyst
machine-learning atomic-design catalyst optimization-algorithms atomic-simulations
Python
•
MIT License
•0•1•0•0•Updated Dec 15, 2021Dec 15, 2021
lcnn
Public
Lattice Convolutional Neural Network (LCNN)
Python
•
MIT License
•1•11•1•0•Updated Sep 15, 2021Sep 15, 2021
Pdn-CO-Dynamics
Public
Lattice Kinetic Monte Carlo (KMC) Simulations for Subnanometer Pdn clusters Dynamics under a pressure of CO.
kinetic-monte-carlo molecular-simulation catalysis
kinetic-monte-carlo molecular-simulation catalysis atomic-simulations
Python
•
MIT License
•1•6•0•0•Updated Sep 6, 2021Sep 6, 2021
prest
Public
C++
•1•4•0•0•Updated Jun 21, 2021Jun 21, 2021
ckbit
Public
Chemical Kinetic Bayesian Inference Toolbox
Python
•
MIT License
•4•6•0•0•Updated May 10, 2021May 10, 2021
Pdn-Cluster-Structure-Optimization
Public
Dataset, statistical learning-based energy model and structure optimization algorithms in Python for subnanometer Pd clusters supported on Ceria
genetic-algorithm statistical-learning atomic-design
genetic-algorithm statistical-learning atomic-design catalyst optimization-algorithms
POV-Ray SDL
•
MIT License
•1•9•0•0•Updated Mar 30, 2021Mar 30, 2021
GraphLearning
Public
Python
•
MIT License
•0•3•0•0•Updated Feb 9, 2021Feb 9, 2021

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VlachosGroup

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All

44 repositories

pQUAD

AIMSim

pMuTT

PythonGroupAdditivity

Distance-aware_Molecular_Property_Prediction

nextorch

renview

Similarity-based-ML

vlab_workshop_2023

openmkm

ckineticsdb-documentation

petBOA

ACS-Workshop-Aug-2023

openMKM-SI-examples

DescriptorMap

NH3-Dynamic-MKM

LigninGraphs

Zacros-Wrapper

ORR-Optimization

Multiscale-KMC

cantera

Python-software-engineering

AdsorptionConfiguration_MS2021

Pdn-CO-Stability

lcnn

Pdn-CO-Dynamics

prest

ckbit

Pdn-Cluster-Structure-Optimization

GraphLearning

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All

Repositories list

44 repositories