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README.md
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## Subdirectories
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The dataset includes data for the models presented and benchmarked in our [preprint](https://arxiv.org/), 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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```
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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={
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year={2025},
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eprint={
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archivePrefix={arXiv},
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primaryClass={
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url={https://arxiv.org
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}
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```
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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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```
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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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