MACE-OFF-23

The 'MACE-OFF23' dataset/benchmark contains neural network potentials used to evaluate the stability and accuracy of molecular simulations in computational drug discovery.

Papers using MACE-OFF-23 (2)

Basic stability tests of machine learning potentials for molecular simulations in computational drug discovery2025 · 5 citesEfficient Composite Infrared Spectroscopy: Combining the Doubly-Harmonic Approximation with Machine Learning Potentials2024