In the end, we didn't find a bad place to run the #LLMHackthon for materials and chemistry kn Berlin. 🖖

Oh wow! This is a hell of a present! ❤️

It is very much fun to be back the #EMRS2025! Lots of interesting research and discussions. Sadly, we are also seeing a lot of no-shows in many sessions 😔. It is the first time I have seen this at this scale in a major conference.

We are organizing a cool workshop on research data management for PV research with NOMAD Oasis in Berlin!

Registration link and tentative program: events.fairmat-nfdi.eu/event/42/

It's free, with cool people driving the digitalization of research, and there will be 🍕!

Guess what! It only worked when I clicked twice.

There seems to be a massive electrical blackout in the WHOLE Spain 😱 (!!)

📣 Meet #FAIRmat at #EMRS2025 in Strasbourg (May 26-30)!
Visit us at booth 35 & don’t miss the talks by @pepe-marquez.bsky.social and Hampus Näsström.
👉 Check our website for more details: www.fairmat-nfdi.eu/fairmat/even...

#EMRS #RDM #NFDI

The city, the food, the art and the PEOPLE.

Taking some days off in Spain after a super interesting #AI4AM in San Sebastián. What a conference and what a city!

For example, I don't know how many posters and presentations had a periodic table from #pymatviz from Janosh R. Or how many times public datasets and codes were reused. Long live #opensource and #opendata practices in the materials science community. 🖖

Just finished the exciting #AI4AM2025 conference in San Sebastián — learned a lot! I loved seeing recognition for people developing open-source tools for the community. Even if these tools don’t always lead to immediate breakthroughs, they’re incredibly important for enabling everyday science.

I just had the pleasure of listening to
@txie.bsky.social
talk about the wonders of MatterSim and MatterGen in Berlin. I think I heard correctly that for their calculations they get something of the order of 5000-10000 GPUs/CPUs in Azure for a couple of weeks! 😳🤯

Exciting times!

Hydrogen-enhanced carrier collection enabling wide-bandgap Cd-free Cu2ZnSnS4 solar cells with 11.4% certified efficiency - Nature Energy The power conversion efficiency of wide-bandgap pure-sulfide kesterite is low. Wang et al. propose annealing in a hydrogen-containing atmosphere and report the underlying mechanism that enables a cert...

In 2020, we predicted that hydrogen doping could be key to overcoming the efficiency bottleneck of kesterite solar cells pubs.rsc.org/en/content/a.... It's neat to see the strategy working for Cu₂ZnSnS₄ in 2025! www.nature.com/articles/s41... #ChemSky

Commit: Mini article for dynamic reporting of incremental improvements to previous scholarly work Introducing Commit, a new article type at Digital Discovery intended for reporting incremental improvements on work previously published in the journal.

@digital-discovery.bsky.social new submission category commit -m "is a great idea". Congrats to the editors and collaborators behind the initiative! @aspuru.bsky.social @joshuaschrier.bsky.social and @jasonhein.bsky.social 🙌🙌

pubs.rsc.org/en/content/a...

📢 Paper + code release 📃💻

After 2 years of work, I'm excited to announce our newest paper, MatterGen, has been published in Nature!
www.nature.com/articles/s41...

We are also releasing all the training data, model weights, model code, and evaluation code on GitHub!
github.com/microsoft/ma...

For all those providing reviews of scientific papers–firstly, thank you. We would not have a useful scientific literature without you. Secondly, please keep in mind that your reviews are read not only by the PIs but also students. There is no place for anger or impolite language in a review.... 1/

Some cool adidas Berliner socks happening 🏃🏻💨

ML can be powerful for understanding defects, but currently sufficient only in select cases

MLFFs (& geometric/electrostatic tools in doped) allow screening challenging 'non-local' defect reconstructions (split vacancies) in all ICSD/MP solids, w/caveats
arxiv.org/abs/2412.19330
#CompChem #chemsky

It is super exciting to see how our #NOMAD Discord community is growing, full of people wanting to share data, raise issues, develop plugins and customize their NOMAD Oasis. It has also been great for us to provide better and faster support to the community.

NOMAD Discord: discord.gg/Gyzx3ukUw8

Our data extraction tutorial is now online in Chem. Soc. Rev. The notebooks can be run using the #jupyter4nfdi service from #base4nfdi.

📝 Paper: pubs.rsc.org/en/content/a...
💻 JupyterHub: t1p.de/matextract-cpu
📚 Online book: matextract.pub

📽️ intro from @kjablonka.com! 👇

We’re very happy to launch our social media page of our combined research groups, led by Professors Silvana Botti and Miguel Marques, at Ruhr University Bochum! 🌟

We combine ab-initio methods and machine learning to design innovative materials for energy applications. ⚡

Follow us and repost 📢

Some points about scaled-up devices published in some selected journals 🧐

When we look at Sn-based perovskites, `ACS Energy Letters` gets some silverware.

🥇Journal of Materials Chemistry A
🥈ACS Energy Letters
🥉Advanced Materials

Some statistis on the number of 'perovskite solar cells' published in jounrals up to 2022. Journal of Materials Chemistry A clearly on the lead!

A schematic of gas adsorption in a porous solid along with a plot of heat of adsorption for CO₂ vs H₂0

A holiday treat for direct air capture of CO₂ with metal-organic frameworks 🎄 A #preprint led by @hspark1212.bsky.social & @yunsunglim.bsky.social with:
- Fine-tuned machine learning force field MACE-DAC
- Integrated simulation package DAC-SIM
chemrxiv.org/engage/chemr...
#CompChemSky #ChemSky

❤️ Gracias, Jesús 👏🏻

#DespedidadeLeyenda

amazing to have @ryanhunn.bsky.social and my @stadio.bsky.social friends in this platform 🥹

Interested in Halide Perovskites, Solar Cells and Optoelectronic devices? We are hiring!!!!

Research support specialists staff:
euraxess.ec.europa.eu/jobs/294758

PhD Student:
euraxess.ec.europa.eu/jobs/294749

Postdoc:
euraxess.ec.europa.eu/jobs/294751

Deadline Dec 12

@sofiamasi.bsky.social

We wanted to make sure it is for everyone to use and also raises interest in the community to add new ways to evaluate MLIPs to gain new insights. The decision to make it open source and MIT licensed was made before we even started developing it.

Wow wow! 13.2% CZTS pure sulfide is very impressive. Any link to the original work? The database points to the efficiency tables paper.