Manipulating VASP files with Python.
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Updated
Jun 19, 2022 - Python
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catalysis-informatics
Here are 6 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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Updated
Jun 27, 2024 - Python
Python Cyclic Voltammetry Simulator based on MECSim
python
simulation
electrochemistry
electron-transfer
cyclic-voltammetry
catalysis-informatics
catalysys
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Updated
May 24, 2021 - Jupyter Notebook
Simulation and Analysis Tool for TAP Reactor Systems
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Updated
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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Updated
May 31, 2024 - Python
MATEO: InterMolecular Amidoalkylation Theoretical Enantioselectivity Optimization Web Server
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Updated
Feb 1, 2024 - R
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