SUNCAT-Center

All

12 repositories

PyCatRobin
Public
PyCatRobin: Python module to analyze time-on-stream Catalyst testing results from Round Robin test
round-robin-test long-term-catalyst-testing
Jupyter Notebook
•
MIT License
•1•0•0•0•Updated Sep 22, 2025Sep 22, 2025
AutoCatLab
Public
Python library which seamlessly perform high-throughput DFT + ICOHP calculations along with all data analysis which is config Driven
materials-science workflow-automation chemical-bonding high-throughput-computing catalysis-informatics electronic-structure-descriptors
Python
•0•0•0•0•Updated Aug 26, 2025Aug 26, 2025
CatDegUS
Public
Python module for Catalysts' Degradation navigated by US
active-learning long-term-catalyst-testing
Python
•
MIT License
•1•0•0•0•Updated Aug 26, 2025Aug 26, 2025
CatKit
Public
General purpose tools for high-throughput catalysis
computational-chemistry chemical-engineering chemical-kinetics combinatorics materials-science materials-informatics catalyst chemical-reaction-networks catalysis-informatics
Python
•
GNU General Public License v3.0
•57•96•9•5•Updated May 20, 2025May 20, 2025
CatalysisHubFrontend
Public
A react front-end to the Catalysis-Hub.Org database
react nodejs database catalyst
JavaScript
•
MIT License
•15•5•0•12•Updated May 14, 2025May 14, 2025
CatalysisHubBackend
Public
Backend for the Catalysis-hub database build with Flask, GraphQL and SQLAlchemy
Python
•
GNU General Public License v3.0
•11•13•0•4•Updated Jan 30, 2025Jan 30, 2025
catmap
Public
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
chemical-engineering chemical-kinetics materials-science materials-informatics catalyst materials-screening materials-design python catmap
Python
•
GNU General Public License v3.0
•111•108•48•4•Updated Oct 8, 2024Oct 8, 2024
CatHub
Public
Python API for the Surface Reactions database on Catalysis-Hub.org, used for querying and uploading data.
Python
•
GNU General Public License v3.0
•23•34•2•1•Updated Jul 25, 2024Jul 25, 2024
CatLearn
Public
A machine learning environment for atomic-scale modeling in surface science and catalysis.
machine-learning computational-chemistry materials-science materials-informatics catalyst nanotechnology python catalysis atomistic-machine-learning
Python
•
GNU General Public License v3.0
•67•116•9•2•Updated Jun 28, 2024Jun 28, 2024
Protosearch
Public
Software for enumerating crystal structure prototypes and exploring them with active learning
Python
•3•6•1•1•Updated Feb 21, 2024Feb 21, 2024
AtomicStructureGenerator
Public
This module uses Crystal Structure Prototype Database (CSPD) to generate a list of crystal structures for the system defined by user.
Python
•5•19•0•0•Updated Feb 7, 2019Feb 7, 2019
hori
Public
Plotting module for free energy diagrams
Python
•2•10•0•0•Updated Nov 7, 2016Nov 7, 2016