Excited to share our article on recent advances in TURBOMOLE for periodic & molecular DFT! #compchemsky

Special milestone: some of the final results from my PhD are now published + my 10th paper
Grateful to Prof. Marek Sierka & amazing collaborators for the oppurtunity!
pubs.acs.org/doi/10.1021/...

Hi #compchem,
Now calculate vibrational modes of a molecule using machine learning interatomic potentials (MLIPs) such as UMA (OMol), MACE OMAT-0, MatterSim, 7Net and many more on MLIP Playground (huggingface.co/spaces/Manas...)
and yes there is a dark mode

What I like the most about the UMA (OMol25) model is that it can take spin and charge as the input. This is a game changer as it allows simulating a large vareity of compounds with correct spin multiplicity. Seems to be quite accurate uptil now in my tests.

PySCF users, you're gonna love this! 🎉
CrysX-3D Viewer v1.9.6 now lets you generate PySCF input files (python scripts) for both molecules and periodic systems—instantly from any given chemical structure. Truly a time saver.
Update now 👇
bragitoff.com/crysx-3d-vie...
#compchem #compchemsky

Hi #compchem and #compchemsky community,

My cross-platform application, CrysX-3D Viewer, can now directly visualise a material in the materials project database given its material id such as `mp-149`.
Download the v1.9.5 now👇
www.bragitoff.com/crysx-3d-vie...

Hi #compchemsky and #compchem,
You can now adjust the shininess of your molecules in the v1.9.4 of CrysX 3D-Viewer.

👉https://www.bragitoff.com/crysx-3d-viewer/

Wanna make #compchem visualisations like these in real-time?🧐 (without installing Blender)

➡️Download CrysX-3D Viewer now!
Available on 💻Mac, Windows, Linux and 📱Android.

www.bragitoff.com/crysx-3d-vie...

Recently, MetaAI released the OMol25 dataset and the UMA model — a powerful foundation model for #compchem community.

Now, you can try UMA and 16+ other MLIPs (incl. MACE) on your own systems with an app that I developed: MLIP Playground👇👇
huggingface.co/spaces/Manas...

Another tool to make your life easier as a computational chemist #CompChem
🔗 ripertools.turbomole.org

Merry Christmas 🎅🎄to #CompChemSky community! Happy modeling!! May all your calculations converge!

Is it too early to be modeling a molecular/atomic Christmas tree??😭
#CompChem

Hi #ChemSky, #CompChem
This web app I made👨‍💻, makes packing molecules on top of a surface a breeze🏄‍♂️!
Check it out!
👇👇👇👇👇👇
ripertools.turbomole.org