Scientific Modeling Cheatsheet: #MATLAB vs #Python vs #Julialang Side-by-side comparison for: • Differential equations • Optimization • Automatic differentiation • Symbolic computing • More! Highlights ecosystem differences & best practices. sciml.github.io/Scientific_M...

Watch our Intro to Julia workshop from this year’s JuliaCon in July ☺️

It is that time of the year again! If you are at #ACSFall2025 and are interested in computational quantum chemistry, scientific computing, design of basis sets, catalysis and reduced density matrices, come talk to me and attend my talks. See you all there😊

Very interesting & extensive write-up by @chrisrackauckas.bsky.social on the limitations & benefits of using Claude Code for writing & maintaining libraries for non-trivial / novel computational research (scientific ML, ODEs, etc.) (src: @julialang.org Discourse)

@juliacon.bsky.social was amazing! Thanks everybody who volunteered in the local team to make it happen! Here are pictures of the Hackathon and my presentation! Super excited for what comes next in the JuliaVerse. Check out my package released today at the Hackathon: github.com/HartreeFoca/...

A Hands-On Intro to Scientific Machine Learning Chris Rackauckas breaks down how ML meets physics — covering function learning, overfitting, and why #ML is a tool, not a magic wand. If you're #modeling real-world systems, this is a must-watch. www.linkedin.com/feed/update/... #JuliaLang #SciML

The CCL (Computational Chemistry List) will close very soon. I still remember my first post there (as a PhD student, 1998 😱) asking about #DFT and non-dynamic correlation. A big thank to Jan for all this work: having such a resource was important in those dates. #theochem #compchem #quantumchem

The preliminary version of g-xTB from Stefan Grimme's group can already be used with ORCA 6.1. Check it out! If you find any problems, please report to the team, it is on everyone's best interest to find any bugs/issues and fix them. 🙏

#ChemSky Us too? I remember sitting through a lecture at the ENS in Paris that *felt* (to my UG mind) as though it started with this and then derived the Whole Of Spectroscopy… 🤯😍

🚀 Strong correlation is the Everest of quantum chemistry. Next to the coupled cluster highway, the multireference molecular terrain is underserved—gravel roads and promenades. With Orbformer, we're building a new infrastructure by marrying neural network wavefunctions with cost amortization at scale

You can now use g-xTB @grimmelab.bsky.social with ORCA via the ExtOpt feature! Check out our new tutorial and learn how to use it in GOAT, NEB-TS and more. www.faccts.de/docs/orca/6.... #ORCAqc #FACCTs #gxTB #CompChem #QuantumChem

Prof. Alex Guo, Guo lab postdoc Dr. Jin Xiong, and their collaborators have received the Royal Society of Chemistry's 2025 Dalton Horizon Prize! 🥳🎉🎊🙌🥂 www.cmu.edu/mcs/news-eve... www.rsc.org/standards-an...

Natural intelligence not machine learning. @grimmelab.bsky.social

Honoured and humbled, @rsc.org, for the Horizon Prize for the research groups of Alex (Yisong) Guo (@cmuchemistry.bsky.social), Larry Que (Minnesota), and myself www.rsc.org/standards-an...

The new g-xTB model is now accessible in Cebule (cebule.mqs.dk) for the geometry_opt task type. Try it out yourself for your molecules/SMILES of interest. 25 minutes are for free per week: {"smiles_list": ["O"], "optimization_method": "g_xtb", "force_field": "mmff94"}

Our new @chemrxiv.bsky.social preprint: AIMNet2-rxn: A #MachineLearning Potential for Generalized Reaction Modeling on a Millions-of-Pathways Scale! #compchem Collaboration with @profsavoie.bsky.social group. Funded by ONR under #MURI program. #chemsky chemrxiv.org/engage/chemr...

The successor of GFN2-xTB, g-xTB, is out there. Brace yourselves, there is a whole new world of possibilities out there now! 🚀 Congratulations on the team, as @mrclmllr.bsky.social says, this is certainly a revolution.

Create input and parse output of ORCA with the new ORCA Python Interface (OPI), an open source project supported by FACCTs. Check it out and become part of the OPI community! GitHub: github.com/faccts/opi Docs: www.faccts.de/docs/opi/1.0... #ORCAqc #Python #FACCTs #CompChem #QuantumChem

For those of you who are interested in in the ORCA 6.1 Release event tomorrow (17.6.2025, 12:00 CEST) but are not (yet) registered in the ORCA forum- here ist the zoom link eu02web.zoom-x.de/j/6815327020... Passcode:297206

ORCA 6.1 will be released tomorrow after the online event to which you are all invited! As a final appetiser, we have a sneak preview of some new methods that will be available in the new version. #ORCA61 #ORCAqc #CompChem #QuantumChem #TheoChem #FACCTs #MPIKOFO #ChemSky #CompChemSky

Congratulations to our *2025* Chemistry Graduate Student Teaching Award winners! These four incredible students have made a real impact on our undergraduate courses through their dedication, creativity, and commitment to helping students learn and grow. Thank you for all that you do!

You're unlikely to discover something new without a lot of practice on old stuff. - Richard Feynman

The ORCA 6.1 release event is coming! here is the schedule - we will walk you through the features and you can discuss with the developers in real time. Looking forward to it! #compchem #orca #FACCTs

Dear all, the 2025 edition of the DFT Popularity Poll is about to start (June 1). There are 8 slots available for new DFAs to be included. Please send me a message ([email protected]) if you have proposals for new DFAs to be included. www.marcelswart.eu/dft-poll/ind... #CompChem #ChemSky

We'll commit to a slice 🥧 Happy Pi Day!

Great time speaking to @fncastellano.bsky.social in his visit to @cmuchemistry.bsky.social. Thank you so much for the great talk!

Come to #accelerate25 the premier conference on #aiformaterials #selfdrivinglabs #chemsky Please RT

Reminder: I'm helping to organize a symposium on "Chemical Reaction Networks, Retrosynthesis, and Reaction Prediction" for the Fall ACS meeting. We welcome submissions in many areas of studies of reactivity, including reaction design and optimization, ML and datasets, benchmarks, etc. 🧪 ⚗️ #compchem

Today was the IUPAC Global Women’s Breakfast today at @cmuchemistry.bsky.social (super fun!)

#JuliaCon 2025 Call for Proposals Deadline Extended: JuliaCon 2025 will be in #Pittsburgh July 21-26, and the Call for Proposals deadline has been extended to February 14, 2025. Submit your proposal here - juliacon.org/2025/cfp/ #julialang #juliacon #conference #programming

If you’re using Julia in chemistry or materials science, we encourage you to submit a proposal to the Computational Chemistry and Materials Science Minisymposium at JuliaCon 2025 in Pittsburgh, PA, from July 21–26. @julialang.org @juliacon.bsky.social discourse.julialang.org/t/computatio...

Hi everyone! I am Leticia Madureira, a PhD Candidate at CMU (Carnegie Mellon) in Chemistry. My work involves Quantum Chemistry and Catalysis, please follow me on GitHub🤗 I'm working with #juliaLang, #python and #rustlang applied to #compchem github.com/Leticia-maria