code snippet for a PLUMED input reading ``` histo: METATOMIC ... MODEL=histo-cv.pt EXTENSIONS_DIRECTORY=./extensions/ SPECIES1=1-38 SPECIES_TO_TYPES=18 ... cv1: SELECT_COMPONENTS ARG=histo COMPONENTS=1 cv2: SELECT_COMPONENTS ARG=histo COMPONENTS=2 ```

Basically, you just need to define a `torch.nn.module` with a specific API, and then you can define anything you like as a CV calculator. Export as .pt torchscript model, and it's just on METATOMIC action away from reading it in #plumed

snapshot of a trajectory of a Ar38 cluster undergoing a transition from the fcc to the icosahedral minima

New 🧑‍🍳📖 #recipe landed, doubling up as a @plumed.org tutorial 🐦 atomistic-cookbook.org/examples/met..., and explaining how to use the #metatomic interface in #plumed to define custom collective variables with all the flexibility and speed of torch.

The bard sings his song
A #plumed feather in his hat
they stop and listen

#whistpr #haiku #poetry #writing #writingcommunity

Our effort to collect and organize #plumed tutorials has been published in the Journal of Chemical Physics, as part of the Michele Parrinello Festschrift!

PLUMED Tutorials: A collaborative, community-driven learning ecosystem In computational physics, chemistry, and biology, the implementation of new techniques in shared and open-source software lowers barriers to entry and promotes

The paper describing our community effort to collect and organize #plumed tutorials has been published in the Journal of Chemical Physics, as part of the Michele Parrinello Festschrift! doi.org/10.1063/5.02...

PLUMED Tutorials: a collaborative, community-driven learning ecosystem In computational physics, chemistry, and biology, the implementation of new techniques in a shared and open source software lowers barriers to entry and promotes rapid scientific progress. However, ef...

📢 New #preprint describing our community effort to share #plumed tutorials arxiv.org/abs/2412.03595 ! Explore the tutorials at www.plumed-tutorials.org