| --- |
| license: apache-2.0 |
| pipeline_tag: graph-ml |
| --- |
| |
| # Model Card for Model ID |
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| This repository contains the FlashMD universal models. These are models designed to run accelerated molecular dynamics for chemical systems across the periodic table. |
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| ## Model Details |
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| These models offer acceleration with respect to traditional molecular dynamics by allowing the use of larger steps. Each FlashMD model follows the following naming |
| convention: `flashmd_{mlip}_{timestep}fs.ckpt`, where "mlip" is the name of the MLIP (machine-learned interatomic potential) that was used to generate the training |
| trajectories for the FlashMD model, and {timestep} is the FlashMD timestep in fs. The corresponding MLIP is also made available as `mlip_{mlip}.ckpt`. |
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| At the moment, we have: |
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| - mlip = "pet-omatpes" (with timestep={1,2,4,8,16,32,64,128}): these are FlashMD models trained on the PET-OMATPES MLIP, and therefore allowing to run FlashMD at the |
| r2SCAN level of theory |
| - earlier models used in the reference paper ("flashmd_{timestep}fs.pt", with timestep={1,4,8,16,32,64}), only supported by `flashmd<=0.1.2` and useful to reproduce |
| older results. These are trained on the PET-MAD MLIP and therefore reproduce molecular dynamics at the PBEsol level of theory |
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| |
| ### Model Sources |
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| - **Repository:** https://github.com/lab-cosmo/flashmd |
| - **Paper:** https://arxiv.org/abs/2505.19350 |
| - **Demo:** https://atomistic-cookbook.org/examples/flashmd/flashmd-demo.html |
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| ## How to use |
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| These models are supposed to be used with the flashmd package, which is available on PyPI (`pip install flashmd`). |
