transition-state

Here are 4 public repositories matching this topic...

MicroBeaut / Finite-State

Finite-State Machine (FSM) for Arduino

Updated Sep 30, 2023
C++

basf / precomplex_generator

The precomplex generator is a tool for obtaining suitable input structures for automated transition-state (TS) searches (precomplexes) based on single-ended reaction path optimization algorithms.

quantum-chemistry reaction-network reaction-mechanism transition-state

Updated Oct 9, 2024
Python

ss0832 / MultiOptPy

Star

Multifunctional geometry optimization tools for quantum chemical calculations

python chemistry optimizer python3 open-science computational-chemistry quantum-chemistry ase psi4 geometry-optimization pyscf transition-state-theory transition-states transition-state

Updated Nov 2, 2025
Python

npe1011 / xtboptts

Star

GUI tool for transition state (saddle point) optimization wiht XTB and geomeTRIC.

chemistry quantum-chemistry geometric xtb transition-state

Updated Sep 11, 2024
Python

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