Add project: GPUMD (with the NEP MLP)

brucefan1983 commented 6 months ago

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 commented 4 months ago

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 commented 4 months ago

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

brucefan1983 commented 4 months ago

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

On Mon, Mar 18, 2024 at 6:50 AM Johannes Wasmer @.***> wrote:

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

— Reply to this email directly, view it on GitHub https://github.com/JuDFTteam/best-of-atomistic-machine-learning/issues/233#issuecomment-2002645082, or unsubscribe https://github.com/notifications/unsubscribe-auth/AF546OPP6ADOKVJG27P2PEDYYYM37AVCNFSM6AAAAABCDC7PJKVHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZDAMBSGY2DKMBYGI . You are receiving this because you were mentioned.Message ID: @.*** .com>

JuDFTteam / best-of-atomistic-machine-learning

Add project: GPUMD (with the NEP MLP) #233