Fabian Zills

@ghulamio @liulicheng10 zotero-mcp or github.com/PythonFZ/riszo… for searching through literature / force Claude that all citations must go through zotero.

@liulicheng10 Any skills/MCP you'd recommend?

Search Zotero using skills with github.com/PythonFZ/riszo…

One of my newer packages: github.com/zincware/hillc… - 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/10.2110…

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/findl… (The code is 99% generated by claude agents - no warranties!)

@MoritzRSchfer1, @PythonFZ, and team introduce APAX, a high-performance JAX-based framework for building machine-learned interatomic potentials with active learning. Learn more about APAX and how they use DVC in their workflow. 👇🏽 hubs.la/Q03Pkljm0

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/10.108… and github.com/basf/mlipx #MLIPX

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/ac… Code: github.com/apax-hub/apax

rdkit2ase finally has a documentation live at zincware.github.io/rdkit2ase/inde…

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/autoadsor… paper: tinyurl.com/yfbxnbds

📢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/examples/pet-m… #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/laufb…

Finally got around to updating the ZnTrack docs—took me way too long, but here we are! 🚀 Check them out zntrack.readthedocs.io/en/latest/

@cyrusyc_tw @jrib_ @XirtamEsrevni @TimothyDuignan Glad you like it! If you have any models you want to see included or further tests from your area of research - please reach out to us e.g. via GitHub Issues.

@jrib_ @XirtamEsrevni @TimothyDuignan Same! NEB examples example are so much needed

Thoughts from others? @jrib_ @TimothyDuignan @cyrusyc_tw mlipx.readthedocs.io/en/latest/inde…

🚀 MLIPX is Live! 🌟 Check out our new open-source code from @BASF for evaluating machine-learned interatomic potentials. Dive into advanced evaluation methods, visualisation tools, and more! Special shout out to @PythonFZ and Sheena agarwal! github.com/basf/mlipx

Use the PathTracer integrated with ZnDraw to make the Christmas tree reflective like Christmas decorations.

Want to build a Christmas tree out of molecules? Checkout my first entry for #AdventOfCode using #ZnDraw - find out how at zndraw.readthedocs.io/en/latest/2025… @SimTechStuttga2 @Uni_Stuttgart @zincwarecode

Looking back at a great PhD Workshop in beautiful Münster! 🚲☀️ Two days of inspiring presentations and excellent discussions while reconnecting with old and new friends. #PhDLife #SPP2363

Want to add a custom getter to your dataclass field? Checkout github.com/zincware/znfie…