ibm-research/trajcast.datasets-arxiv2025

TrajCast Dataset arXiv 2025 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… See the full description on the dataset page: https://huggingface.co/datasets/ibm-research/trajcast.datasets-arxiv2025

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