GRRM®map

Intuitive visualization of GRRM® program for efficient chemical reaction analysis

Global Reaction Route Mapping (GRRM®) is the world’s first computational program that automatically explores unknown chemical reaction pathways by utilizing the predictive power of quantum chemistry. The project originated from the development of Anharmonic Downward Distortion Following (ADDF) method by Professor Koichi Ohno and Professor Satoshi Maeda, and now incorporates Artificial Force Induced Reaction (AFIR) method. It continues to evolve through cutting-edge research by groups at Institute for Chemical Reaction Design and Discovery (WPI-ICReDD), Hokkaido University—a center supported by World Premier International Research Center Initiative..
As a tool for exploring reaction pathways on a local, semi-global, or global scale, GRRM® enables comprehensive exploration and the construction of complex reaction networks—capabilities that go beyond traditional approaches focusing on individual routes. Owing to its broad search capabilities, the program can generate an enormous volume of output data, creating a strong demand for intuitive and efficient access relevant information.
GRRM®map is a post-processing tool developed to meet this need. It analyzes the output files generated by GRRM® and formats the results into a user-friendly, easily navigable format. The output is presented as a web page using HTML and JavaScript, which can be easily viewed in web browsers such as Google Chrome.

Notable Features

• 01

  Molecule Catalog Display & Search

  Molecule Catalog Display & Search
  Molecular structures explored by GRRM® are presented in a two-dimensional catalog format. Filtering based on specified conditions is supported through the use of checkboxes and text input.

  

• 02

  Reaction Pathway List View

  Three-dimensional structures of reactants, transition states (or PathTops), and products are visualized for selected reaction pathways. For each structure, both electronic energy and Gibbs free energy are displayed.

  

• 03

  Reaction Network Visualization & Analysis

  Reaction pathways are visualized as a network graph, in which groups of EQ structures—classified by SMILES notation—are represented as nodes (circles), and reaction pathways as edges. Each node can include representative molecular structures corresponding to its SMILES group.

  

• 04

  Energy Diagram Display

  An energy diagram is generated for the shortest reaction pathway between selected groups within the reaction network.

  

• 05

  EQ and PT Structure List

  Lists of EQ and PT entries are displayed along with their corresponding 3D molecular structures. Designed for efficient viewing of a large number of structures simultaneously.

  

• 06

  Reaction Pathway Visualization

  Energy profiles and three-dimensional molecular structures along reaction pathways are visualized. Supported path types include IRC paths, DS-AFIR pathways, MIN pathways, and LUP-refined reaction pathways.

  

• 07

  Browser-Based Viewing of GRRM® Results

  GRRM®map enables visualization of GRRM® calculation results in a web browser through a streamlined workflow. After running GRRM® on the computing server, the output files (such as .log and .rrm) are analyzed by GRRM®map, which generates a structured and browser-friendly HTML output. This output is packaged as MAPDATA.zip for easy transfer.
  Once extracted on the output viewer PC, the included HTML files can be opened using a browser like Google Chrome, allowing users to intuitively explore molecular structures, reaction pathways, and energy data in a clear, interactive format.