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