Peter Spackman
Computers, crystals and chemistry. Research Fellow in the Computational Materials and Minerals Group at Curtin University. @peterspackman@mastodon.social
- Reposted by Peter SpackmanJust published in JOSS: 'Open Computational Chemistry (OCC) - A portable software library and program for quantum chemistry and crystallography' doi.org/10.21105/joss.09609
- Reposted by Peter SpackmanNot 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!
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- One more week to apply to work with me - trying to predict the crystals on Titan!
- 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...
- Reposted by Peter Spackman📢 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!
- Duplicates of crystal structures are flooding databases, implicating repositories hosting organic, inorganic, and computer-generated crystals. The issue raises questions about curation practices at databases and claims around novelty. cen.acs.org/research-int... #chemsky 🧪
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- 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...
- 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...
- Reposted by Peter SpackmanNew 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.
- Still another month or so to apply to work with me: predicting the crystals and their properties on Titan!
- 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...
- 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...
- Reposted by Peter Spackman📢 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...
- 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...
- 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!
- Reposted by Peter SpackmanThe authors of a Comment article discuss how scientists, research institutions, funders, libraries and publishers must all improve software practices. They outline recommendations for an approach to handle software better. #Academicsky 🧪
- I finally wrote some basic documentation for OCC, including some nice (I think) interactive examples in the web browser using the virtual file system in WASM. Proof of concept for tutorials/teaching in the future I hope! getocc.xyz
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- Reposted by Peter SpackmanFully Analytic Nuclear Gradients for the Bethe–Salpeter Equation | The Journal of Physical Chemistry Letters pubs.acs.org/doi/10.1021/... #compchem
- Reposted by Peter SpackmanMcManus and Kurlin: Computing the bridge length: the key ingredient in a continuous isometry classification of periodic point sets #PeriodicPointSet #LabelledQuotientGraph #IsometryInvariant ... #IUCr journals.iucr.org/paper?S2053273325008253
- Reposted by Peter SpackmanLooks like @ox.ac.uk forbids their researchers to do any kind of literature search, though it seems that thankfully they can still submit to the arxiv arxiv.org/abs/2510.00027 🤷
- Have you ever wanted to run LAMMPS in the browser (on one core)? No? Well now you can anyway: www.prs.wiki/utilities/la...
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- Today I added geometry optimisation, visualisation of the optimisation trajectories and animation of the vibrational modes (Hessian from finite differences) - hopefully that's enough (for now)!
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- A second follow-up: added an option visualize MO density isosurfaces! Behind the scenes it's actually generating .cube files - all in the browser.
- Following up to this, I built a full basic working example for molecular DFT calculations running totally in the browser: www.prs.wiki/utilities/wa... - it's pretty neat to be able to run an SCF on your phone, and web assembly is really surprisingly fast! Visualising orbitals next!
- Following up to this, I built a full basic working example for molecular DFT calculations running totally in the browser: www.prs.wiki/utilities/wa... - it's pretty neat to be able to run an SCF on your phone, and web assembly is really surprisingly fast! Visualising orbitals next!
- Quantum chemistry program running totally in a browser? Completed it mate (I just think it's neat) marimo.io/p/@peterspac... #CompChemSky
- Happy to say I was successful in this round of #FutureFellowships #FT25! Feels a bit surreal, but I’m definitely looking forward to sinking my teeth into the project!
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- Had some fun with this short paper, turns out that using LogSumExp (or SoftMax) functions can provide a kind of unified framework to go from a smoothed Voronoi partition to something a lot like the Hirshfeld surface! pubs.acs.org/doi/10.1021/... Could be some interesting future work! #chemsky
- Good to see & interesting! Alt. perspective as the child of an academic (in chemistry) - it’s absolutely a set of privileges, and many things I never really considered much before my career. Not being intimidated by academics, broad understanding of “how things work” and much more!
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- If you're already using uv for python, running OCC is now as easy as using uv tool: asciinema.org/a/706578 - I already find it useful for quick calculations, plus you get all the latest features without having to check if there's a new version!
- If I had two dollars for every 2 times I forgot two factors of 2 somewhere in my code…
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- Quantum chemistry program running totally in a browser? Completed it mate (I just think it's neat) marimo.io/p/@peterspac... #CompChemSky
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- Some of our research on rapid prediction of molecular crystal growth mechanisms was featured in the #RACI Chemistry in Australia magazine this month, check it out! (especially if you're a RACI member) www.raci.org.au/resources/pu... #OzChem @alvinjenner.bsky.social
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- Delighted to see this one come out! Some intuitively sensible results that may run counter to some "conventional" crystal engineering concepts. www.nature.com/articles/s42... Great work from @amyvhall.bsky.social !
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- The hubris (mine) to write cross-platform code and forget that you're not allowed a colon ':' in a windows file path.
- Hi! I'm Peter, and I'm a computational chemist at Curtin University and software developer (CrystalExplorer, Open Computational Chemistry + more) - focused on molecular crystals, QM and force fields. Very nice that you can have custom handles based on your website here! #compchemsky #chemsky
