ibm-research/trajcast.datasets-arxiv2025

TrajCast数据集包含分子和凝聚态物质系统的原子配置，用于训练、验证和测试TrajCast框架，该框架通过自回归等变消息传递网络预测分子动力学轨迹。每个条目代表分子动力学轨迹的一个快照，包括化学元素、所有原子的即时位置和速度，以及稍后时间间隔Δt的状态信息。

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 time interval Δt.