Our second agent, El Agente Estructural (“Structural” in Spanish) is a multimodal, natural-language–driven agent for molecular geometry generation and manipulation. 🔗 www.arxiv.org/abs/2602.048... [1/7]

The Matter Lab@thematterlab.bsky.social · 6mo ago

The future of quantum chemistry research is being redefined today. After 8 months of exploration and hard work, we are thrilled to introduce two agents for chemistry: ⚛️ El Agente Quntur for quantum computing, and 🔬 El Agente Estructural for molecular geometry generation and manipulation. [1/7]

🚀 JCIM: "Chemical Space Exploration with Artificial Mindless Molecules" We present MindlessGen, an open-source tool for generating chemically diverse "mindless" molecules, and the MB2061 benchmark set with high-level reference data to test methods on unconventional systems. doi.org/10.1021/acs....

Chemical Space Exploration with Artificial “Mindless” Molecules

We introduce MindlessGen, a Python-based generator for creating chemically diverse, “mindless” molecules through random atomic placement and subsequent geometry optimization. Using this framework, we ...

doi.org

We are delighted to announce that our perspective article, “Steering towards safe self-driving laboratories (SDLs),” has been accepted for publication in Nature Reviews Chemistry. Link: www.nature.com/articles/s41...

Headed to Accelerate 2025? You cannot miss the presentations from The Matter Lab. We've got your back--here's your ultimate cheat sheet so you don't miss a thing. #Accelerate2025 #AIinScience [1/2]

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

📢 Update on our g-xTB release published on ChemRxiv: We’ve uploaded a Linux executable of the current development version of g-xTB on GitHub, along with a simple usage guide: 🔗 github.com/grimme-lab/g... ⚠️ Please note: This is a preliminary release — currently Linux-only, using numerical gradients.

Marcel M@mrclmllr.bsky.social · last yr.

After years of development and preparatory works which you might have seen on this profile, a major milestone is achieved: g-xTB marks not just an evolution, but a revolution in the capabilities of semiempirical quantum chemistry. Convince yourself! A thread. 🔗 chemrxiv.org/engage/chemr... #compchem

After years of development and preparatory works which you might have seen on this profile, a major milestone is achieved: g-xTB marks not just an evolution, but a revolution in the capabilities of semiempirical quantum chemistry. Convince yourself! A thread. 🔗 chemrxiv.org/engage/chemr... #compchem

g-xTB: A General-Purpose Extended Tight-Binding Electronic Structure Method For the Elements H to Lr (Z=1–103)

We present g-xTB, a next-generation semi-empirical electronic structure method derived from tight-binding (TB) approximations to Kohn–Sham density functional theory (KS-DFT). Designed to bridge the ga...

chemrxiv.org

#RobSelects preprint of the week #ChemRxiv: Benchmarking density functional approximations with a systematic set of randomly generated molecules. #compchem https://doi.org/10.26434/chemrxiv-2025-rdsd0

Chemical Space Exploration with Artificial ”Mindless” Molecules

We introduce MindlessGen, a Python-based generator for creating chemically diverse, “mindless” molecules through random atomic placement and subsequent geometry optimization. Using this framework, we constructed the MB2061 benchmark set, containing 2061 molecules with high-level PNO-LCCSD(T)-F12 reference data for dissociation reactions. This set provides a challenging benchmark for testing, validation, and training of density functional approximations (DFAs), semiempirical methods, force fields, and machine learning potentials using molecular structures beyond the conventional chemical space. For DFAs, we initially hypothesized that highly parameterized functionals might perform poorly on this set. However, no consistent relationship between fitting strategy and accuracy was observed. A clear Jacob’s ladder trend emerges, with ωB97X-2 achieving the lowest mean absolute error (MAE) of 8.4 kcal·mol−1 and r²SCAN-3c offering a robust cost-efficient alternative (19.6 kcal·mol−1). Furthermore, we discuss the performance of selected semiempirical methods and contemporary machine learned interatomic potentials.

chemrxiv.org

Check out our new EEQBC model! It delivers accurate and robust atomic charges for all elements up to Z=103. By incorporating bond capacitors, we eliminate most artificial CT while preserving the simplicity and efficiency of classical charge equilibration: doi.org/10.26434/che... #compchem

The Bond Capacity Electronegativity Equilibration Charge Model (EEQBC) for the Elements Z=1–103

The accurate and efficient assignment of atomic partial charges is crucial for many applications in theoretical and computational chemistry, including polarizable force fields, dispersion corrections, a...

doi.org

Say Hello to the Bannwarth group at Bluesky and give them a follow for great science! 👋 @bannwarthlab.bsky.social 🚀🔬

Thank you for your question! While an energy expression in the context of density-corrected DFT can still be conceptually very inspiring, we are currently working on a “real” xTB successor, called g-xTB. This plot about the accuracy of the barrier heights compared to DFT gives a good impression. 💡

Our vDZP basis set utilized in the ⍵B97X-3c composite DFT method is now also available via www.basissetexchange.org (API-based: github.com/MolSSI-BSE/b...). 🎉 Many thanks to @Susi Lehtola & coworkers for jointly providing it there!

Happy to announce the release of @avogadro.cc 1.100 (not quite 2.0 yet) with a pile of new features, bug fixes, etc. Can't fit the whole release notes here, but more on the forum: discuss.avogadro.cc/t/avogadro-1...

I have created a timeline of semiempirical methods in quantum chemistry. Any thoughts, suggestions, or remarks on it? 💡 Have we missed anything?

Stefan Grimme receives the 2025 Chemistry Europe Award! Learn more at https://buff.ly/3BXDVhO. #ChemistryAward #ChemistryEurope

Important upgrade for the CEH charge model 📈 We’ve improved accuracy and robustness, and extended it for the actinides with f electrons in the valence space to cover elements all the way up to Z=103, together with the atom-in-molecule adaptive q-vSZP basis set! ⚛️ pubs.acs.org/doi/10.1021/...

Advanced Charge Extended Hückel (CEH) Model and a Consistent Adaptive Minimal Basis Set for the Elements Z = 1–103

The Charge Extended Hückel (CEH) model, initially introduced for adaptive atomic orbital (AO) basis set construction (J. Chem. Phys. 2023, 159, 164108), has been significantly revised to enhance accur...

pubs.acs.org

PTB (xtb-docs.readthedocs.io/en/latest/pt...) is finally available on all platforms in xtb>=6.7.0 (github.com/grimme-lab/xtb), including conda-forge – give it a try for electron densities at DFT-level with tight-binding speed and very accurate vibrational spectroscopy intensities! ⚡️ #compchem

Good news for all macOS users and everybody else using brew: I've updated all @grimmelab.bsky.social and -related software packages (e.g., 'xtb') to their latest release! 👨🏼‍💻🚀 github.com/grimme-lab/homebrew-qc #brew #macos #xtb

GitHub - grimme-lab/homebrew-qc: Brew formulas for xtb and related quantum chemistry programs

Brew formulas for xtb and related quantum chemistry programs - grimme-lab/homebrew-qc

github.com

Interested in a simple, lightweight method providing atomic charges and (atomic) dipole moments? According to our findings, CEH outperforms simple charge equilibration methods while still being way faster than typical SQM/tight-binding methods! Details at: pubs.aip.org/aip/jcp/arti...

An atom-in-molecule adaptive polarized valence single-ζ atomic orbital basis for electronic structu...

Many low-cost or semiempirical quantum mechanical-based electronic structure methods suffer from the use of unpolarized minimal atomic orbital (AO) basis sets.

pubs.aip.org