AutoAdsorbate is out in @ACSCatalysis! Simple Heuristics for Advanced Sampling of Reactive Species on Surfaces We demonstrate how to get a holistic and unbiased picture of surface reactive species energetics. Code: github.com/basf/autoadsorbat… Paper: pubs.acs.org/doi/10.1021/acs…

Psi-k @Psik_Network was intense & inspiring! Great to meet new & old faces (finally in 3D, not just 2D 😅)! Loved sharing our work on reactive interfaces on the big stage. Hope our ideas help make sampling complex interfaces a bit easier. Soon more to come from @SchwallerGroup!

Yes, I made one, but there are for sure more :) youtube.com/watch?v=aqolcc8Y… The trick I used was to prepare a xyz trajectory, with aads and ase.mep interpolate. You can find the notebook on git ;) For more inspiration check out @bradyajohnston

Here is the notebook I used to prepare the frames: github.com/basf/autoadsorbat… After that is just a matter of making things look pretty, with #blenderforscience for example... Here's a tutorial on that: youtube.com/watch?v=aqolcc8Y… Enjoy 🫠

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/autoadsorbat… paper: tinyurl.com/yfbxnbds

Learn how to render multiple molecules from a single multi-frame .xyz file in Blender! 🧪 Hands-on session recording from the AIChemist School: bridging explainable AI and chemistry. @SchwallerGroup Watch here: youtube.com/watch?v=aqolcc8Y… More info: github.com/schwallergroup/bl…

7/🧵 Let's unpack this dense info. Each signal in this plot comes from a reasonable initial structure that was relaxed to a local minima using MACE-mpO (energy reference - most stable structure for each empirical formula). Comparing two PSE diagonal neighbors Cu vs Pd (211):

6/🧵 Why should anyone care? Cu is *the* metal for het. cat. CO2 reduction. It's safe to say that it's a well studied system. It turns out that the energetics are more complex than anticipated! We relaxed ALL intermediates (~100k) to get the FULL picture:

5/🧵 What's new? We can identify all sites on 🔶️ANY SURFACE🔶️ structure without any additional info. We can use 🟠*SMILES🟠 to generate 🟧ANY MOLECULAR FRAGMENT🟧 (molecule or intermediate) and sample their conformational space. No limitaions on size and complexity.

🔥 AutoAdsorbate 🔥 has been the workhorse of high throughput computation in heterogeneous catalysis modeling and ML @BASF for the previous few years. 🧵 Now it is available open source! #MatSci #CompChem Preprint: doi.org/10.26434/chemrxiv-20… Code: github.com/basf/autoadsorbat…