Universal MD trajectory datasets for the training of FlashMD

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.

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