AI-enhanced computational chemistry
-
Updated
Aug 22, 2024 - Python
AI-enhanced computational chemistry
Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials
Endstate corrections from MM to QML potential
A lightweight Snakemake-based workflow that implements the DP-GEN scheme.
Collection of tools/codes/data used in the article 10.26434/chemrxiv-2024-8w526
Add a description, image, and links to the machine-learning-potential topic page so that developers can more easily learn about it.
To associate your repository with the machine-learning-potential topic, visit your repo's landing page and select "manage topics."