Published December 11, 2025
| Version v1
Dataset
Open
Universal MD trajectory datasets for the training of FlashMD
Authors/Creators
-
1.
École Polytechnique Fédérale de Lausanne
Description
This repository contains the xyz files containing the positions and momenta of atoms in structures from the MAD datset before and after the reference NVE ensemble molecular dynamics (MD) simulations have been propagated for the specified timestep. These contain precisely the data that have been used for the training of FlashMD models specified in this NeurIPS 2025 Spotlight poster.
Note that the files have been compressed with Zstandard. After decompression, each file should be ~ 39 GB.
Files
Files
(56.4 GB)
| Name | Size | Download all |
|---|---|---|
|
md5:fd4e345057564b36458a81a6adc51149
|
9.4 GB | Download |
|
md5:050727a56b7db0fcde7f4919baef0fff
|
9.4 GB | Download |
|
md5:0db3e00ede05ca4c5875cbe2b1b198cd
|
9.4 GB | Download |
|
md5:5d2f09fe611998cf26e3e177367468f5
|
9.4 GB | Download |
|
md5:345771c2446c70f70b5ff8134d881b80
|
9.4 GB | Download |
|
md5:21c2c7ae987d5f22f435fb583cf38177
|
9.4 GB | Download |
Additional details
Identifiers
- arXiv
- arXiv:2505.19350
Related works
- Is described by
- Preprint: arXiv:2505.19350 (arXiv)
Software
- Repository URL
- https://github.com/lab-cosmo/flashmd
- Development Status
- Active