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grimme-lab / dxtb

Efficient And Fully Differentiable Extended Tight-Binding
https://dxtb.readthedocs.io
Apache License 2.0
71 stars 11 forks source link

Hi! Wondering are you currently in including GFN2-xtb? #186

Closed Yufan121 closed 1 day ago

Yufan121 commented 3 days ago

Hello, we are developing a XTB + Machine learning method that relies on the derivatives through xTB. However, we notice that only xtb1 is included. To compare results with state-of-the-art, we would really need the GFN2-xtb, and this can save us a great lot of trouble. Just wondering that are you currently in the plan of also including this second generation? :)

marvinfriede commented 2 days ago

Yes, we plan to implement GFN2. However, I am currently tied up in another project. I will probably start working in it in January/February.

Yufan121 commented 2 days ago

Thanks Marvin, thanks so much for the information and wish you luck on your project!