Advanced Modelling Lab ⌬💻
@manuelmellelab.bsky.social
💻 Simulations of properties for most materials and molecules:
💡If you can make them, we can probably simulate them!
💡If you can make them, we can probably simulate them!
Reposted by Advanced Modelling Lab ⌬💻
g-xTB is built to replace GFN2-xTB in all applications.
It cuts MAEs by half, improves SCF convergence, and even beats B3LYP-D4 for reaction barriers — all with just 30–50% more computational cost than GFN2-xTB.
It cuts MAEs by half, improves SCF convergence, and even beats B3LYP-D4 for reaction barriers — all with just 30–50% more computational cost than GFN2-xTB.
June 24, 2025 at 7:31 AM
g-xTB is built to replace GFN2-xTB in all applications.
It cuts MAEs by half, improves SCF convergence, and even beats B3LYP-D4 for reaction barriers — all with just 30–50% more computational cost than GFN2-xTB.
It cuts MAEs by half, improves SCF convergence, and even beats B3LYP-D4 for reaction barriers — all with just 30–50% more computational cost than GFN2-xTB.
Reposted by Advanced Modelling Lab ⌬💻
We’ve recently shown that proteins with no aromatic residues can be fluorescent 💡 Join us to explore this paradigm-shifting phenomenon—Non-Aromatic Fluorescence (NAF)—and help build the next generation of optical imaging tools. 🔬🧬🔖
May 6, 2025 at 9:36 AM
We’ve recently shown that proteins with no aromatic residues can be fluorescent 💡 Join us to explore this paradigm-shifting phenomenon—Non-Aromatic Fluorescence (NAF)—and help build the next generation of optical imaging tools. 🔬🧬🔖
Brilliant paper brilliant work, congratulations!
February 22, 2025 at 12:31 AM
Brilliant paper brilliant work, congratulations!
Funny enough, I am a crest fervent user and I had finally found the time to start using GOAT a few days ago!
February 22, 2025 at 12:19 AM
Funny enough, I am a crest fervent user and I had finally found the time to start using GOAT a few days ago!