JuDFTteam / best-of-atomistic-machine-learning

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Creative Commons Attribution Share Alike 4.0 International
370 stars 35 forks source link

Add project: `apax`: Atomistic learned Potentials in JAX! #268

Closed PythonFZ closed 5 months ago

PythonFZ commented 5 months ago

What kind of change does this PR introduce?

Description: apax is a high-performance, extendable package for training of and inference with atomistic neural networks. It implements the Gaussian Moment Neural Network model [2, 3]. It is based on JAX and uses JaxMD as a molecular dynamics engine.

Checklist:

Irratzo commented 5 months ago

Thanks for the addition @PythonFZ! I will add you as co-author with your ORCiD in the next release, see #256. This month, hopefully.

Irratzo commented 3 months ago

@PythonFZ, I added you to CITATION.cff. Hope that's okay, and thanks again.