Matlantis has released Matlantis PFP (PFP) v9.0.0, the latest version of the core technology powering its universal atomistic simulation platform.

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.

  1. 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

  1. 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.

  1. 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.

Learn more Matlantis.

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