Internal Coordinate Analysis of Vibrational Modes from QM Calculations.
-
Updated
Jul 12, 2026 - Python
#
transition-state
Here are 13 public repositories matching this topic...
Finite-State Machine (FSM) for Arduino
arduino state-management fsm state-machine finite-state-machine state-transition dfa fsa finite-state-automaton finite-state dfsa deterministic-finite-automaton finite-automaton transition-state tfsm finite-state-machine-for-arduino deterministic-finite-state-machine dfsm deterministic-finite-state-automaton timed-finite-state-machines
-
Updated
Sep 30, 2023 - C++
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.
-
Updated
Oct 9, 2024 - Python
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
May 5, 2026 - Python
Batch-upscaled Catalysis Toolkit
machine-learning deep-learning molecular-dynamics computational-chemistry pytorch-implementation computational-catalysis ai4science transition-state
-
Updated
Aug 28, 2026 - Python
MLIP (Machine Learning Interatomic Potential) plugins for ORCA ExtTool (ProgExt) interface.
plugin orca orb mace uma geometry-optimization transition-state machine-learning-interatomic-potential mlip aimnet
-
Updated
Mar 23, 2026 - Python
MLIP (Machine Learning Interatomic Potential) plugins for Gaussian 16 External interface.
plugin orb mace uma geometry-optimization g16 transition-state machine-learning-interatomic-potential mlip aimnet
-
Updated
Mar 24, 2026 - Python
Multi-Scale Geometric Physics-Informed Neural Network for Transition State Structure Prediction
machine-learning deep-learning chemistry pytorch gnn physics-informed transition-state molecular-geometry
-
Updated
May 26, 2026 - Python
Code to reproduce experiments of "StereoMolGraph: Stereochemistry-Aware Molecular and Reaction Graphs"
cheminformatics chirality graph-theory-algorithms reaction-mechanism stereochemistry transition-state
-
Updated
Jun 5, 2026 - Jupyter Notebook
Optimize transition state structure down imaginary frequency in the style of IRC but without the total reaction coordinate, this will only run opt on the structure moving along the imaginary frequency
script cheminformatics computational-chemistry compchem shell-script gaussian16 intrinsic-reaction-coordinate transition-state cheminformatics-and-compchem
-
Updated
Jan 27, 2026 - Shell
Open-source reaction mechanism analysis and validation starter for mapped reactions, supplied quantum results, TS evidence gates, kinetics, uncertainty, Rowan provenance, and molecular visualization.
open-source computational-chemistry scientific-computing kinetics thermochemistry molecular-visualization reaction-mechanism transition-state reaction-analysis vicena mechanism-validation research-starter
-
Updated
Jul 30, 2026 - Jupyter Notebook
Bond-change-aware transition-state structure prediction built on React-OT.
-
Updated
Aug 3, 2026 - Python
GUI tool for transition state (saddle point) optimization wiht XTB and geomeTRIC.
-
Updated
Sep 11, 2024 - Python
Add this topic to your repo
To associate your repository with the transition-state topic, visit your repo's landing page and select "manage topics."