Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
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Feb 11, 2026 - Python
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transition-states
Here are 15 public repositories matching this topic...
Machine‑Learning / Molecular‑Mechanics (ML/MM) hybrid calculator and CLI toolset for Mechanistic Investigation of Enzymatic Reactions.
enzyme pdb computational-chemistry transition-states reaction-mechanism machine-learning-interatomic-potential mlip
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Mar 25, 2026 - Python
Automated enzyme reaction path modeling from PDB structures
enzyme pdb computational-chemistry transition-states reaction-mechanism machine-learning-interatomic-potential mlip
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Mar 24, 2026 - 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
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Mar 16, 2026 - Python
This repository contains wrapper scripts for running transition state and IRC (Intrinsic Reaction Coordinate) calculations using Sella and IRC ASE optimizers for the Sella package.
mongodb fireworks high-throughput-computing transition-states atomic-simulation-environment hessian-matrix quacc sella newtonnet
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Mar 8, 2024 - Python
Curvature-Adaptive Autonomous Basin Climbing for PES exploration
chemistry physics minimization exploration pes chemical-physics transition-states basin-climbing autonomous-basin-climbing on-the-fly-saddle-search
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Oct 16, 2025 - Python
This repository contains scripts to test the performance of different path optimization appraches to compute transition states and the minimum energy paths.
machine-learning reactions gpu-computing kinetics mep transition-states intrinsic-reaction-coordinate atomic-simulation-environment nudged-elastic-band newtonnet
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Aug 1, 2024 - Python
A program to perform transition state and geometry optimization calculations
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Apr 22, 2025 - Python
Simple lexer and and an SLR(1) parser
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Dec 15, 2021 - Java
This aims to investigate the stock market movements of historic SP 500 data using Markov Models
markov-model r markov-chain stock-market markov-decision-processes stochastic-processes forecasting-models transition-states stock-movement-forecasting
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Jun 17, 2025 - R
Growing string method (GSM) and TS optimization for MLIP via pyGSM and Pysisyphus
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Dec 31, 2025 - Jupyter Notebook
Robust transition state search from noisy starting geometries. We achieve 100% saddle point convergence from 2Å-displaced molecules using Gentlest Ascent Dynamics with novel specialized manifold escape strategies. Supports HIP (ML) and SCINE (semi-empirical) backends.
machine-learning molecular-dynamics pytorch computational-chemistry hessian saddle-point transition-states potential-energy-surface reaction-mechanisms
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Mar 24, 2026 - Python
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