New Release: PFP model v4.0.0

PFP model v4.0.0 is now available to Matlantis users!

The machine learning potential’s new version has been trained with an extensive dataset in comparison with v3.0.0. You can continue using the previous version of PFP as well.

Major updates:

1. Improved reproducibility of molecular interactions (e.g. liquid density)
2. Improved reproducibility of energy order and density of bulk crystals (e.g. phase diagram with different composition at 0K)

PFP model v4.0.0 supports all calculation modes that are supported by v3.0.0.

Thank you for using Matlantis!

Note: Part of the above improvements has been achieved through the use of National Institute of Advanced Industrial Science and Technology’s AI Bridging Cloud Infrastructure.