Just published in JOSS: 'molify: Molecular Structure Interface' https://doi.org/10.21105/joss.08829
@pythonf.bsky.social
🔥 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/
ZnTrackContentsMenuExpandLight modeDark modeAuto light/dark, in light modeAuto light/dark, in dark mode
zntrack.readthedocs.io
Very useful looking Python package by BASF on evaluating MLIPs! github.com/basf/mlipx
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 ...
github.com
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... @unistuttgart.bsky.social
