"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

We are off to a great start in the Dense ionic fluids Faraday Discussion Faraday Discussions #FDIonic ✨ Our chair Prof. Tom Welton welcomed all attendees on behalf of the organising committee

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

Check out paraffin to execute DVC stages in parallel: github.com/zincware/paraf… 🦉DVC Iterative.ai #DVC #zincware

Glad to see apax made it to the top 10 of the interatomic potential packages!

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)

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.

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

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

🚀 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 Fabian Zills and Sheena agarwal! github.com/basf/mlipx

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/

🔥 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…

📢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

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

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

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