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jla-gardner committed Jan 10, 2025
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TODO

# Key references
# Related work

`graph-pes` is driving a significant number of projects within the Deringer group, and has already been cited in @Liu-24-12.

The core functionality of `graph-pes` builds upon the
- `PyTorch` [@Paszke-19]
- `ase` [@HjorthLarsen-17-06]
The core functionality of `graph-pes` builds upon

- `PyTorch` [@Paszke-19]

- `ase` [@HjorthLarsen-17-06]

`graph-pes` also builds upon the `e3nn` [@Geiger-22-07] package for implementing the `NequIP` [@Batzner-22-05] and `MACE` [@Batatia-23-01] architectures.

Other note-worthy softwares that offer similar functionality to `graph-pes` include:

- `nequip`

- `mace-torch`

- `deepmd`

- `schnetpack`

- `torchmd`

# Acknowledgements

Krystian Gierczak, Daniel Thomas du Toit and Zoé Faure Beaulieu for early testing and feedback.

# References

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