Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics
-
Updated
Oct 4, 2024 - Jupyter Notebook
Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics
A toolkit for data-driven force field design based on binary-encoded SMARTS
Add a description, image, and links to the forcefields topic page so that developers can more easily learn about it.
To associate your repository with the forcefields topic, visit your repo's landing page and select "manage topics."