changes.mady.by.user Trevor Gokey
Saved on Feb 12, 2024
changes.mady.by.user Tobias Huefner
Saved on Feb 13, 2024
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Item
Presenter
Notes
Tobias
training energies md from 1000 K and fit ff from scratch
triple bonds have been problematic and training on energies appear to make the results bad
TG: what do the types look like qualitatively compared to e.g. sage?
informed types: many more than uninformed, but haven’t compared to the 1.3.0 types
What are the differences between fitting and and chemical perception?
audience?
chemper for more-or-less automated methods; “science” of chemical perception
fitting is more for targeted problems