catalysis-informatics

There are 6 repositories under catalysis-informatics topic.

PytLab/VASPy
Manipulating VASP files with Python.
Language:Python279 20 1198
SUNCAT-Center/CatKit
General purpose tools for high-throughput catalysis
Language:Python91 12 1853
kiranvad/pyMECSim
Python Cyclic Voltammetry Simulator based on MECSim
Language:Jupyter Notebook19 3 47
medford-group/TAPsolver
Simulation and Analysis Tool for TAP Reactor Systems
Language:Python8 2 04
yaroslavsobolev/coevolution-of-catalysts
Optimization of organic chemistry catalysts using the coevolution approach
Language:Python1 2 00
glezdiazh/MATEO
MATEO: InterMolecular Amidoalkylation Theoretical Enantioselectivity Optimization Web Server
Language:R0 4 03