There are no reviews yet. Be the first to send feedback to the community and the maintainers!
nextorch
Experimental design and Bayesian optimization library in Python/PyTorchpMuTT
Python Multiscale Thermochemistry Toolbox (pMuTT)AIMSim
A Python toolbox to work with molecular similarityrenview
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.Intro-to-KMC
Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter NotebooksMultiscale-KMC
Kinetic Monte Carlo with multiple time scales and sensitivity analysisopenmkm
Opensource software to model heterogeneous catalytic reactions. Based on Canteralcnn
Lattice Convolutional Neural Network (LCNN)vlab_workshop_2023
Virtual Kinetics Lab: On-line Workshop 2023PythonGroupAdditivity
First-Principles Semi-Empirical (FPSE) Group Additivity (GA) method for estimating thermodynamic properties of moleculesPdn-Cluster-Structure-Optimization
Dataset, statistical learning-based energy model and structure optimization algorithms in Python for subnanometer Pd clusters supported on CeriaSAC-Scaling-Laws
Training Scaling Laws for Single-atom Catalysts on the Support Using Machine LearningPdn-CO-Dynamics
Lattice Kinetic Monte Carlo (KMC) Simulations for Subnanometer Pdn clusters Dynamics under a pressure of CO.ckbit
Chemical Kinetic Bayesian Inference ToolboxNH3-Matlab-Microkinetic-Model
Zacros-Wrapper
Structure-Optimization
Catalyst structure optimization using kinetic Monte Carlo and machine learningRING
Rule Input Network Generator (RING) - An automated reaction network generation toolGraphLearning
DescriptorMap
Automatic descriptor selection and volcano curve generationprest
AdsorptionConfiguration_MS2021
Regularized-Machine-Learning-on-Molecular-Graph-Model-Explains-Systematic-Error-in-DFT-Enthalpies
matlab_VASP
Matlab scripts for read/write VASP output/input as well as read/write material studio XSD and XTD file.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.LigninGraphs
Lignin Structure Determination with Multiscale Graph Modelingjl_spectra_2_structure
thermochemical-data-fusion
Code hub.ORR-Optimization
Catalyst structure optimization for the oxygen reduction reactionPdn-CO-Stability
Dataset, machine learning models and Monte Carlo simulations in Python for subnanometer CO-adsorbed Pd clusters supported on CeriapDOS_overlap
Data-Training-2020
Data analytics technique trainingLove Open Source and this site? Check out how you can help us