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---
license: apache-2.0
tags:
- chemistry
size_categories:
- 10K<n<100K
---
# 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 later time interval Δt.
## Subdirectories
The dataset includes data for the models presented and benchmarked in our [preprint](https://www.arxiv.org/abs/2503.23794), with time intervals varying for each system.
Additionally, we provide a small example dataset to help you get started with our [example notebooks](https://github.com/IBM/trajcast/examples).
- **paracetamol**: Dataset for gas-phase paracetamol (20 atoms) using a time interval of 7 fs.
- **quartz**: Data for crystalline quartz (162 atoms) using a time interval of 30 fs.
- **water**: Data for liquid bulk water (192 atoms) using a time interval of 5 fs.
- **example**: Subset of dataset for gas-phase paracetamol (20 atoms) using a time interval of 7 fs. About 5-10 % of the full dataset.
## Dataset Features
The data comes in `.extxyz` format and we follow the units of style `real` from [LAMMPS](https://docs.lammps.org/units.html). Each entry correspondgs to an atomic configuration and includes the following fields:
- **species**: The type of atom (e.g., C for Carbon, O for Oxygen, ...).
- **positions**: 3D atomic positions (in Angstroms).
- **velocities**: 3D atomic velocities (in Angstroms per fs).
- **displacements**: 3D atomic displacements to the new positions after time interval Δt (in Angstroms).
- **update_velocities**: 3D atomic velocities at time interval Δt (in Angstroms per fs).
- **timestep**: Time interval Δt (in femtoseconds).
- **pbc**: Information about periodic boundary conditions (e.g., `T T T`).
- **Lattice**: The lattice vectors of the simulation box (in Angstroms).
- **num_atoms**: The total number of atoms in the system (first line).
## Citation
If you decide to use this dataset, please consider citing our preprint
```
@misc{Thiemann2025Force-Free,
title={Force-Free Molecular Dynamics Through Autoregressive Equivariant Networks},
author={Fabian L. Thiemann and Thiago Reschützegger and Massimiliano Esposito and Tseden Taddese and Juan D. Olarte-Plata and Fausto Martelli},
year={2025},
eprint={2503.23794},
archivePrefix={arXiv},
primaryClass={physics.comp-ph},
url={https://arxiv.org/abs/2503.23794},
}
```
## Contact
For more information or if you like to contribute, please reach out to [email protected].
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