Add project: GPUMD (with the NEP MLP)

[brucefan1983]

Project details:

• Project Name: GPUMD
• Github URL: https://gpumd.org/ and https://github.com/brucefan1983/GPUMD
• Category: Interatomic Potentials (ML-IAP)
• Labels: "ml-iap", "lang-cpp"
• License: GPL-3.0
• Package Managers: None

Additional context:

• GPUMD is a molecular dynamics package, but it contains the NEP (neuroevolution potential) machine-learned potential.
• The latest relevant publication: https://doi.org/10.1063/5.0106617

[Irratzo]

Also add active GPUMD NEP interfaces.

• https://gitlab.com/materials-modeling/calorine
  • original publication not linked in README at time of writing. https://joss.theoj.org/papers/10.21105/joss.06264
• https://github.com/bigd4/PyNEP
• https://github.com/initqp/somd

[Irratzo]

Thank you for the addition @brucefan1983! Added GPUMD / NEP, datasets and Python interfaces.

[brucefan1983]

Thank you so much for adding GPUMD to your awesome collection, and also exploring the related Python packages.

…

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