Manipulating VASP files with Python.
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May 15, 2026 - Python
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catalysis-informatics
Here are 7 public repositories matching this topic...
General purpose tools for high-throughput catalysis
computational-chemistry chemical-engineering chemical-kinetics combinatorics materials-science materials-informatics catalyst chemical-reaction-networks catalysis-informatics
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May 20, 2025 - Python
Python Cyclic Voltammetry Simulator based on MECSim
python simulation electrochemistry electron-transfer cyclic-voltammetry catalysis-informatics catalysys
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May 24, 2021 - Jupyter Notebook
Simulation and Analysis Tool for TAP Reactor Systems
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Jan 3, 2024 - Python
Optimization of organic chemistry catalysts using the coevolution approach
chemistry simulated-annealing catalyst organic-chemistry catalysis catalysis-informatics coevolution
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Oct 9, 2025 - Python
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
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Aug 29, 2026 - Python
MATEO: InterMolecular Amidoalkylation Theoretical Enantioselectivity Optimization Web Server
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Feb 1, 2024 - R
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