Erik Svensson Grape - awardee - Struchkov Prize 2026
I am incredibly honored to recieve this prize!
Greatly looking forward to attending @iucr2026.bsky.social
-
I have many people to thank for all the learning and exciting research over these past years. First and foremost though, is my crystallography mentor and great friend
@keninge.bsky.social
Awesome, congratulations!
Looking forward to checking these out!
Just published in JOSS: 'Open Computational Chemistry (OCC) - A portable software library and program for quantum chemistry and crystallography' https://doi.org/10.21105/joss.09609
Screenshot of the matbench discovery leaderboard as of 14.01.2026, showing a PET based model in the top position
Not going to make a big deal out of a benchmark table, but PET just got the top spot on matbench-discovery.materialsproject.org. And don't be fooled by the huge parameters count, it's faster and can handle larger structures than eSEN-30M 🚀. Kudos to 🧑🚀 Filippo, Arslan and Paolo!
Just archived today - "RobInHood: A Robotic Chemist in a Fume Hood" - where we squeezed a robot arm into a standard-format fume hood to carry out a range of chemistry operations. Potentially scalable to any lab that has fume hoods. Well done Louis, Franciso et al. chemrxiv.org/engage/chemr... 🤖🧪
One more week to apply to work with me - trying to predict the crystals on Titan!
A title image describing a recently publish scientific paper. The title is To help publicize your article, Crystal structure of diacetylene unveiled by X-ray and neutron diffraction, Raman spectroscopy and periodic DFT' and there is a brief description of the paper that reads 'The crystal structure and thermal expansion behaviour of diacetylene were determined via diffraction methods and supplemented by spectroscopic techniques. The similarities to acetylene's structure and implications for Titan in situ exploration are discussed.' There is also an image that depicts the crystal structure and its unit cell
📢 One less molecular mystery - the crystal structure of diacetylene is solved, published in @iucrj.iucr.org today! Fantastic work by Larissa, and also I think will be the first structure deposit in @ccdc.cam.ac.uk from wombat! Read the OA paper here journals.iucr.org/m/issues/202...
Great to see the work in Vitaly’s group on descriptors for comparing crystal structures get recognised, and in an interesting article to boot!
Super excited to get this preprint online with @graemeday.bsky.social !
With SAUCE, we significantly improve on the efficiency of random structure searching for crystals containing multiple symmetry-independent molecules!
chemrxiv.org/engage/chemr...
#compchem #csp
Still a few more weeks to apply for a sunny postdoc opportunity with a pretty cool guy (me) in a really warm place (Perth) and predict the organic crystals on a pretty cold place (Titan), in space. staff.curtin.edu.au/job-vacancie...
Congratulations!
Excited to share our new pre-print, with features sneakily already available in CrystalExplorer + OCC: Elastic Tensors from Pairwise Energy Frameworks in Molecular Crystals doi.org/10.26434/che...
New paper out, High-pressure crystallisation of Isobutyronitrile pubs.acs.org/doi/10.1021/..., nice results from the UWA and Synchrotron team that show this small molecule crystallises into the same structure as at low temperatures. There's some lovely calculations that explain why this may be.
👀
Thanks! I'm looking forward to getting my teeth into it. Unfortunately, at least for my research where it's overwhelmingly C, H, and N, titanium isn't a particularly important element :( maybe I'll find a way...
Still another month or so to apply to work with me: predicting the crystals and their properties on Titan!
Actually their webgpu support is better than I'd thought, I was wrong. I'll get it working if I can!
As far as I know ggml doesn’t have webgpu acceleration, but in principle it should absolutely be possible as there are plenty of other wasm and webgpu combinations! Yes I think given my current implementation is single core only and quite slow in wasm it’s not the memory that’ll bottleneck first!
Small enough to conveniently run directly in the browser via WASM… peterspackman.github.io/mlip.cpp/
Great news! Can vouch that it’s a very impressive and stable (and a small model at only about 14MB).
📢 PET-MAD is here! 📢 It has been for a while for those who read the #arXiv, but now you get it preciously 💸 typeset by @natcomms.nature.com Take home: unconstrained architecture + good train set choices give you fast, accurate and stable universal MLIP that just works™️ www.nature.com/articles/s41...
This is all using the PET-MAD model (github.com/lab-cosmo/pe...). Wouldn't call my code production ready or anything but it's nice to see what's possible in a web browser.
The latest in my wasm experiments is getting an MLIP running, so you can watch some molecules (or crystals, if you have more patience) wiggle, all running locally in your web browser on your phone, computer, tablet, wherever! peterspackman.github.io/mlip.cpp/
I've got a post-doctoral research position available at Curtin University (Western Australia) starting 2026.
The project involves computational prediction of crystal structures, their growth, and their properties for organic minerals on Titan (moon of Saturn).
staff.curtin.edu.au/job-vacancie...
If that sounds like something you or someone you know would be interested in, feel free to reach out to peter.spackman@curtin.edu.au with any questions you might have. Or chat to me here!
Broadly, interactions of small hydrocarbons, nitriles etc. improved sampling methods for crystal structure prediction, and modelling to predict stabilities in growth conditions.
We've got a really nice group of people here at Curtin - and I think this is great opportunity to join us!
I've got a post-doctoral research position available at Curtin University (Western Australia) starting 2026.
The project involves computational prediction of crystal structures, their growth, and their properties for organic minerals on Titan (moon of Saturn).
staff.curtin.edu.au/job-vacancie...
Given you’re doing NaCl and crystals already then maybe something with solvent? Ion pairing of NaCl in water? Always fun to show how such a “simple” problem is not at all simple… that or surface energies, kink site stuff or finite particle size effects maybe aren’t so intuitive for many
