Matlantis Upgrades Core Technology Behind Its Universal Atomistic Simulator with PFP v9

High-accuracy r²SCAN calculations now support all 96 elements, improving prediction accuracy for key material properties including crystal and surface stability, melting point, and viscosity

BOSTON and TOKYO, Jul. 16, 2026 – Matlantis today announced the release of Matlantis PFP (PFP) v9.0.0, the latest version of the core technology powering its universal atomistic simulation platform, Matlantis™. With this release, the high-accuracy r²SCAN calculation mode, previously available as a beta feature in v8.0.0, is now officially released. The update significantly expands the range of supported elements and material structures while improving agreement with experimental values for key material properties.

Key Updates

1. Official Release of r²SCAN Calculation Mode with Support Expanded to All 96 Elements

The r²SCAN calculation mode now supports the same 96 chemical elements as the PBE mode, including newly added lanthanides and actinides. This expansion enables high-accuracy simulations for material systems that were previously difficult to model, including rare-earth magnets, optical communication materials, and other advanced functional materials.

2. Expanded Support for Industrially Important Material Structures

PFP v9.0.0 broadens support for structures that are critical in industrial R&D, including: ・Surface reactions and adsorption structures ・Coordination complexes ・Molecular crystals These capabilities enable applications in fields such as: ・Catalysis ・Gas adsorption and separation ・Thin-film growth ・Organic semiconductors ・Pharmaceuticals

3. Improved Agreement with Experimental Data for Key Material Properties

Validation results for v9.0.0 demonstrate that the r²SCAN calculation mode achieves higher accuracy than the PBE mode in reproducing experimental values for:  ・Crystal and surface stability ・Melting point ・Water viscosity These improvements increase confidence when directly comparing simulation results with experimental measurements across a wide range of materials development applications, including catalysts, batteries, and separation membranes.

4. r²SCAN Becomes the Default Calculation Mode

Beginning with v9.0.0, r²SCAN is now the default calculation mode when users do not explicitly specify a calculation method. The existing PBE calculation mode remains available and can still be selected manually when desired.

Note: About r²SCAN and PBE

r²SCAN (restored-regularized strongly constrained and appropriately normed) and PBE (Perdew-Burke-Ernzerhof) are both exchange-correlation functionals used in density functional theory (DFT). While r²SCAN is computationally more expensive than PBE, it is known to provide higher accuracy in reproducing experimental results.

Development Environment Matlantis PFP v9.0.0 was developed using Preferred Networks' supercomputer and the AI Bridging Cloud Infrastructure (ABCI) 2.0 and 3.0, provided by the National Institute of Advanced Industrial Science and Technology (AIST) and AIST Solutions Inc. Development on ABCI 3.0 was supported through the ABCI 3.0 Accelerated Development Program.

About Matlantis

Jointly developed by PFN and ENEOS, Matlantis is a universal atomistic simulator that supports large-scale material discovery by reproducing new materials' behavior at an atomic level on the computer. PFN and ENEOS have incorporated a deep learning model into a conventional physical simulator to increase the simulation speed by tens of thousands of times and to support a wide variety of materials. Matlantis was launched in July 2021 as a cloud-based software-as-a-service by Matlantis Corp. (formerly named Preferred Computational Chemistry), a company jointly invested by PFN, ENEOS and Mitsubishi Corporation.
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Matlantis is used by over 150 companies and organizations for discovering various materials including catalysts, batteries, semiconductors, alloys, lubricants, ceramics and chemicals. For more information, please visit:
​https://matlantis.com/en

Media Contact:

Emily Townsend Scratch Marketing + Media for Matlantis​ ​matlantis@scratchmm.com