Transition-1x

The 'Transition1x' dataset contains diverse molecular conformations far from equilibrium and is used to evaluate the predictive performance and uncertainty calibration of machine learning models for interatomic forces and energy.

Papers using Transition-1x (2)

NeuralNEB -- Neural Networks can find Reaction Paths Fast2022 · 2 citesGraph Neural Network Interatomic Potential Ensembles with Calibrated Aleatoric and Epistemic Uncertainty on Energy and Forces2023 · 1 cites