Start of provision of jointly developed "GRRM20 with Matlantis"

HPC Systems, Inc. (CEO: Teppei Ono, hereinafter referred to as HPC Systems), Preferred Computational Chemistry, Inc. (CEO: Daisuke Okanohara, hereinafter referred to as PFCC), and ENEOS Corporation (CEO: Tomohide Miyata, hereinafter referred to as ENEOS) will begin offering the jointly developed "GRRM20 with Matlantis" on Monday, March 11, 2024. 1* "GRRM20 with Matlantis" uses GRRM on MatlantisTM to realize automatic search of chemical reaction paths at revolutionary calculation speeds. In addition to rolling out the domestically developed software "GRRM20 with Matlantis," the company will also gradually roll it out overseas as a global standard solution.

Development Background

GRRM is a computational program that is useful for a variety of purposes, such as comprehensive reaction path search 3* and construction of complex reaction path networks for various chemical reactions at the atomic and molecular level 2*. GRRM often searches for reaction paths by calling external quantum chemistry calculation 4* software, but quantum chemistry calculations have the problem of taking a long time to calculate. On the other hand, Matlantis provided by PFCC is an atomic level simulator that uses deep learning models to obtain results with accuracy comparable to quantum chemistry calculations tens of thousands of times faster than conventional methods. It also has the versatility to simulate any combination of atoms, such as molecules and crystals containing unknown materials. Therefore, we developed "GRRM20 with Matlantis," which uses Matlantis and ENEOS's domain knowledge of chemical technology to realize comprehensive reaction path search of GRRM for larger molecules and crystal systems than ever before. "GRRM20 with Matlantis" is expected to play a part in next-generation research and development.

Features of GRRM20 with Matlantis

GRRM20 with Matlantis can automatically search for reaction paths from reactant information at extremely high speed with the accuracy of quantum chemical calculations.

About GRRM (Global Reaction Route Mapping: an automated chemical reaction route search program)

GRRM is the world's first computational program provided by HPC Systems that automatically searches for unknown chemical reaction pathways using the predictive power of quantum chemistry. The AFIR method implemented in GRRM is still evolving at the Hokkaido University Creative Research Center for Chemical Reaction Design (World Premier International Research Center Program: WPI-ICReDD) research group and other organizations, and is currently conducting cutting-edge research and development aimed at the rational design and rapid development of new chemical reactions.

About Matlantis

Matlantis is a cloud-based versatile atomistic simulator introduced by PFCC.

About HPC Systems

HPC Systems is a niche leader in the field of high performance computing (HPC). In the HPC business, we provide one-stop services including sales of high-performance computers and simulation software for scientific and technical calculations, system integration services for building scientific and technical calculation and deep learning environments, parallelization and acceleration services for simulation software programs, computational chemistry software, and materials informatics program development and sales, contracted calculation services and support for scientific and technological research and development, and science cloud services for drug discovery research and development and materials and materials research and development.

About Preferred Computational Chemistry(PFCC)

PFCC was established in June 2021 as a joint venture between Preferred Networks, Inc. and ENEOS with the aim of selling Matlantis, a general-purpose atomic-level simulator jointly developed by the two companies, as a cloud service. PFCC's mission is to contribute to the creation of innovative materials by user companies and organizations and to realize a sustainable world.

About ENEOS

ENEOS supplies energy through a wide range of businesses, including oil, electricity, coal, gas, and chemicals, and is responsible for all processes from resource procurement to refining, production, logistics, and sales. The company also engages in a wide range of business activities, including the development and popularization of environmentally friendly new energy sources, including hydrogen, wind, and solar power. While ensuring a stable supply of energy, which can be considered a "lifeline" that supports people's lives and the economy, ENEOS contributes to the development of society and the creation of a vibrant future by addressing social needs and issues and creating new value.

*1 For information on license types, please see the "GRRM20 with Matlantis" website.
　　　https://www.hpc.co.jp/chem/software/grrm20-with-matlantis
*2 Organic reactions, organometallic catalytic reactions, crystal phase transitions, etc.
・Organic reaction: A chemical reaction that occurs between a single organic molecule or multiple organic molecules.
-Organometallic catalytic reaction: A chemical reaction that occurs using organic molecules containing metal atoms as a catalyst.
・Crystal phase transition: A substance with a certain composition can have one of several crystal structures,
A change in structure to a different crystal structure.
*3 A method for understanding the process by which chemical reactions proceed (reaction pathways) in detail at the molecular level.
Specifically, by searching for molecular structures such as intermediates and transition states on the way from reactants to products,
It is possible to clarify reaction mechanisms and deepen understanding of chemical reactions.
*4 A method for predicting molecular structures, molecular properties, reaction mechanisms, etc. from calculations based on quantum mechanics.
It is used in a variety of fields as a means of molecular design, material design, and elucidating reaction mechanisms.

Trademark Registration

・GRRM: Quantum Chemistry Research Institute
・Matlantis: Preferred Computational Chemistry, Inc.
-Other product names mentioned: trademarks or registered trademarks of each company or organization