This is technical documentation. See also: SCM Website | SCM Helpdesk | Pricing & Free trial

PLAMS PLAMS PLAMS
  • Installation
    • Windows
    • Linux
    • MacOS
    • Package manager Install optional components
  • Tutorials
    • Getting started
    • All tutorials
  • AMS Driver
    • Geometry and System
    • Geometry Optimization
    • Molecular Dynamics
    • Nudged Elastic Band (NEB)
    • PES Exploration
    • PES Scan, Linear Transit
    • Transition State Search
    • Vibrational Spectroscopy
  • Engines
    • ADF Molecular DFT
    • BAND Periodic DFT
    • DFTB Semi-empirical
    • ForceField AMBER, UFF, APPLE&P...
    • GFNFF Force field
    • Hybrid QM/MM and mixed methods
    • ML Potential Machine Learning potentials
    • MOPAC Semi-empirical
    • Quantum ESPRESSO Periodic DFT
    • VASP Periodic DFT
    • ReaxFF Reactive force field
    • ASE engine Use any ASE calculator
  • Meso/Macro
    • COSMO-RS Thermodynamic properties of fluids
    • Bumblebee OLED device modeling
    • Microkinetics
    • Zacros Kinetic Monte Carlo
  • Tools
    • GUI Graphical User Interface
    • ParAMS Parametrization tool
    • Simple Active Learning On-the-fly training of ML
    • OLED Deposition and Properties Multiscale OLED modeling
    • Reactions Discovery Automatic reaction-discovery workflow
    • ACE Reaction Network Generation of reaction networks
    • Conformers Conformers generation
    • MD Trajectory Analysis Analysis of MD trajectories
    • ChemTraYzer2 Detect reactions from MD simulations
    • Utilities Various utility tools
  • Scripting
    • Python Scripting Examples Examples for Python scripting
    • PLAMS Python Library for Automating Molecular Simulations
    • amspython Python stack shipped with AMS
    • pyCRS Python Scripting with COSMO-RS
    • SCM Base Library Python library with core modules
    • reactmap Atom mapping between reactants and products
    • Command-line tools
    • ASE calculator
    • pyZacros Python Library Zacros (Kinetic Monte Carlo)
  • AMS2026.1
  • Other versions
  • PLAMS

Table of contents

  • Getting Started
  • Examples
  • Amsterdam Modeling Suite
    • AMS driver and engines
    • AMS worker
    • ASE Calculator for AMS
    • Quick jobs
    • Analysis tools: Densf, FCF, analysis
    • KF files
    • COSMO-RS
    • ParAMS, Simple Active Learning
    • Conformers
    • Recipes
    • Reactions Discovery
    • Zacros
  • Components (Settings, Job, …)
    • Settings
    • Jobs
    • Results
    • Job runners
    • Job manager
    • Public functions
    • Molecule
      • Molecule
      • Atom
      • Bond
      • RDKit interface
      • ASE interface
      • Packmol interface
    • Utilities
    • Trajectories
      • XYZ trajectory files
      • RKF trajectory files
      • DCD trajectory files
      • Trajectory class
    • Job Analysis
    • View
  • Cookbook
  • Citations
  • Other programs
    • CP2K
    • Crystal
    • DFTB+
    • Dirac
    • ORCA
    • RASPA
    • VASP
    • Serenity
  • FAQ
  1. Documentation /
  2. PLAMS /
  3. Amsterdam Modeling Suite /
  4. Reactions Discovery

Reactions Discovery¶

See the Reactions discovery Python example.

The PLAMS interface to Reactions Discovery is described in the Reactions Discovery documentation.

Previous
Recipes
Next
Zacros

Copyright Software for Chemistry and Materials