This dataset contains atomic configurations of molecular and condensed matter systems used to train, validate, and test the TrajCast framework for forecasting molecular dynamics (MD) trajectories using autoregressive equivariant message-passing networks.
Each entry represents a snapshot from a MD trajectory, defined by the chemical elements, instantaneous positions, and velocities of all atoms, along with information about their state at a slightly later… See the full description on the dataset page:
https://huggingface.co/datasets/HLwestlake/trajcast.datasets-arxiv2025.
