Just published in JOSS: 'molify: Molecular Structure Interface' https://doi.org/10.21105/joss.08829

🔥 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/lau...

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/

We wanted to make sure it is for everyone to use and also raises interest in the community to add new ways to evaluate MLIPs to gain new insights. The decision to make it open source and MIT licensed was made before we even started developing it.

GitHub - basf/mlipx: Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIPs). It offers a growing set of evaluation ... Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIPs). It offers a growing set of evaluation methods alongside ...

Very useful looking Python package by BASF on evaluating MLIPs!

github.com/basf/mlipx

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/20...
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