catalysis-informatics

There are 1 repository under catalysis-informatics topic.

PytLab / VASPy
Manipulating VASP files with Python.
catalysis-informatics chemistry computational-chemistry data-processing data-visualization vasp
Language:Python 262
SUNCAT-Center / CatKit
General purpose tools for high-throughput catalysis
catalysis-informatics catalyst chemical-engineering chemical-kinetics chemical-reaction-networks combinatorics computational-chemistry materials-informatics materials-science
Language:Python 80
kiranvad / pyMECSim
Python Cyclic Voltammetry Simulator based on MECSim
cyclic-voltammetry electrochemistry catalysys electron-transfer simulation catalysis-informatics python
Language:Jupyter Notebook 15
medford-group / TAPsolver
Simulation and Analysis Tool for TAP Reactor Systems
transient-kinetics pde-solver catalysis-informatics optimization design-of-experiments
Language:Python 8
yaroslavsobolev / coevolution-of-catalysts
Optimization of organic chemistry catalysts using the coevolution approach
catalysis catalysis-informatics catalyst chemistry coevolution organic-chemistry simulated-annealing
Language:Python 1
glezdiazh / MATEO
MATEO: InterMolecular Amidoalkylation Theoretical Enantioselectivity Optimization Web Server
catalysis-informatics cheminformatics
Language:R 0