Oleg

oleg-phd.bsky.social

29 August 2025 22:06

Exciting! How do I setup such solvated system (enzyme or any other kind of protein, NA, etc.) and actually run some simulations with OrbMol? Looking for some sort of tutorial

Jan Hermann

hrmnn.net

19 June 2025 01:33

🚀 After two+ years of intense research, we’re thrilled to introduce Skala — a scalable deep learning density functional that hits chemical accuracy on atomization energies and matches hybrid-level accuracy on main group chemistry — all at the cost of semi-local DFT ⚛️🔥🧪🧬

Rianne van den Berg

riannevdberg.bsky.social

19 June 2025 01:32

So proud of this work with our amazing team 🤩

COSMO Lab

labcosmo.bsky.social

27 March 2025 10:18

🚨 help needed! 🚨 Does anyone, ORB-affiliated or not, can share with us the model weights orb-v2-20241011.ckpt ? We need urgently to reproduce some results we obtained with that model checkpoint, but it was removed from their huggingface repo because the model reached "end of life" 🤷. 🙏

Joe Greener

jgreener64.bsky.social

21 March 2025 08:51

Interesting work exploring an enzyme reaction with a machine learning potential. Looking forward to much more like this in the next few years.