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orionarcher merged 4 commits into from
Aug 11, 2025
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Update readme plot #236

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update_readme_plot
orionarcher Aug 11, 2025
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orionarcher Aug 11, 2025
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orionarcher Aug 11, 2025
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9 changes: 5 additions & 4 deletions README.md
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Expand Up @@ -92,14 +92,15 @@ print(relaxed_state.energy)

TorchSim achieves up to 100x speedup compared to ASE with popular MLIPs.

![Speedup comparison](/docs/_static/speedup_plot.svg)
<img src="/docs/_static/speedup_plot.svg" alt="Speedup comparison" width="100%">

This figure compares the time per atom of ASE and `torch_sim`. Time per atom is defined
as the number of atoms / total time. While ASE can only run a single system of `n_atoms`
(on the $x$ axis), `torch_sim` can run as many systems as will fit in memory. On an H100 80 GB card,
the max atoms that could fit in memory was ~8,000 for [GemNet](https://github.com/FAIR-Chem/fairchem), ~10,000 for [MACE](https://github.com/ACEsuit/mace), and ~2,500
for [SevenNet](https://github.com/MDIL-SNU/SevenNet). This metric describes model performance by capturing speed and memory
usage simultaneously.
the max atoms that could fit in memory was ~8,000 for [EGIP](https://github.com/FAIR-Chem/fairchem),
~10,000 for [MACE-MPA-0](https://github.com/ACEsuit/mace), ~22,000 for [Mattersim V1 1M](https://github.com/microsoft/mattersim),
~2,500 for [SevenNet](https://github.com/MDIL-SNU/SevenNet), and ~9000 for [PET-MAD](https://github.com/lab-cosmo/pet-mad).
This metric describes model performance by capturing speed and memory usage simultaneously.

## Installation

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