zotero-mcp or github.com/PythonFZ/riszotto for searching through literature / force Claude that all citations must go through zotero.
One of my newer packages: github.com/zincware/hillclim… - a Python interface for biasing simulations with plumed.
You can install it directly into your python environment with all wheels included (e.g. you don't need to install plumed manually) and start your simulations.
What started out as some utility functions inside IPSuite is now the molify python package and my first JOSS publication.
joss.theoj.org/papers/10.211…
I was looking into how AI detection in text works. It's quite simple, you can e.g. use GPT2 to get the probability on the next word in the given context. I put that into a textual app github.com/PythonFZ/findllm (The code is 99% generated by claude agents - no warranties!)
Thanks to @SandipDeScience with whom we started this project during my internship @BASF and all the co-authors who made this possible!
Which foundation MLIP is best suited for your application? The MLIPX framework can help you answering this question. Checkout the Paper iopscience.iop.org/article/1… and github.com/basf/mlipx
#MLIPX
Fabian Zills retweeted
New Publication 👏
We are excited to share our latest paper, "Apax: A Flexible and Performant Framework for the Development of Machine-Learned Interatomic Potentials", published in the JCIM.
Read the full paper: pubs.acs.org/doi/10.1021/acs…
Code: github.com/apax-hub/apax
Fabian Zills retweeted
Started with some slides for AutoAdsorbate-ended up with an animated deep dive into surface site detection.
It works on any surface, no bulk symmetry needed.
Here’s what this one-liner really does:
s=Surface(slab211)
code: github.com/basf/autoadsorbat…
paper: tinyurl.com/yfbxnbds
Fabian Zills retweeted
📢For those still hanging out here, a new #cookbook recipe landed, demonstrating >2x speedup of *conservative* MD for the PET-MAD universal #MLIP using multiple time stepping. Check out the details at the other place, or head to atomistic-cookbook.org/examp… #compchem #machinelearning
🔥 Embarrassingly parallel, embarrassingly simple!
🚀 Swap out tqdm for Laufband and scale across as many SLURM jobs as you want.
No complicated code changes, just results!
👉 github.com/zincware/laufband
