wangweidi/trajcast.datasets-arxiv2025

该数据集包含用于训练、验证和测试TrajCast框架的分子和凝聚态系统的原子构型，用于通过自回归等变消息传递网络预测分子动力学（MD）轨迹。每个条目代表一个MD轨迹的快照，包含化学元素、瞬时位置、速度以及稍后时间间隔Δt的状态信息。数据集包括多个子目录，分别对应不同的系统（如paracetamol、quartz、water）和时间间隔。数据以.extxyz格式提供，包含原子类型、位置、速度、位移、更新速度、时间步长、周期性边界条件、晶格向量和原子数等字段。

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. The dataset includes data for various systems (e.g., paracetamol, quartz, water) with different time intervals. The data comes in .extxyz format and includes fields such as species, positions, velocities, displacements, update_velocities, timestep, pbc, Lattice, and num_atoms.