Fabian Zills @PythonFZ
Joined May 2014-
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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/ac… Code: github.com/apax-hub/apax
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rdkit2ase finally has a documentation live at zincware.github.io/rdkit2ase/inde…
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/autoadsor… 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/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/
Fabian Zills retweeted
🚀 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
Fabian Zills retweeted
Want to add a custom getter to your dataclass field? Checkout github.com/zincware/znfie…
Want to setup a simulation box of a bulk system. Checkout github.com/zincware/rdkit… and go from SMILES -> results by using ASE and e.g. MACE-MP-0.
Fabian Zills retweeted
Exciting new developments in computational chemistry! Link: esat2024.exordo.com/programme/pres… Marcelle Spera and her team from the @Uni_Stuttgart presented a poster at the 𝟑𝟑𝐫𝐝 𝐄𝐮𝐫𝐨𝐩𝐞𝐚𝐧 𝐒𝐲𝐦𝐩𝐨𝐬𝐢𝐮𝐦 𝐨𝐧 𝐀𝐩𝐩𝐥𝐢𝐞𝐝 𝐓𝐡𝐞𝐫𝐦𝐨𝐝𝐲𝐧𝐚𝐦𝐢𝐜𝐬 (𝐄𝐒𝐀𝐓 𝟐𝟎𝟐𝟒)…
Fabian Zills retweeted
Glad to see apax made it to the top 10 of the interatomic potential packages!
Glad to see apax made it to the top 10 of the interatomic potential packages!
Fabian Zills retweeted
"Best of Atomistic Machine Learning" is a new, comprehensive list of 300+ popular AML projects, auto-ranked by quality score. Interatomic potentials, electronic structure, datasets, community resources. Courtesy judft.de team. go.fzj.de/best-of-aml #AI4Science
Check out paraffin to execute DVC stages in parallel: github.com/zincware/paraf… @DVCorg @Iterativeai #DVC #zincware
Check out our ASE to H5MD interface. You can save / load all your trajectories / training data as H5 files with full support for all default and custom ASE data. github.com/zincware/ZnH5MD #H5MD #Database #MachineLearning
Fabian Zills retweeted
We are off to a great start in the Dense ionic fluids Faraday Discussion @Faraday_D #FDIonic ✨ Our chair Prof. Tom Welton welcomed all attendees on behalf of the organising committee
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