Jan
@dermewes.bsky.social
Scientist, chemist, brewer, and dad working on the holy deep-blue grail of #OLED because: "Computers don't invent molecules, humans do!"
#GFN2-xTB disrupted my #compchem workflows because it's 1000x faster than #DFT and general. Unfortunately, this comes at the cost of limited accuracy, but this is a choice. Any method can have only 2 of these 3: Accuracy (few kcal/mol), speed, and/or generality (applicable across chemical space) (1)
December 26, 2024 at 10:36 AM
#GFN2-xTB disrupted my #compchem workflows because it's 1000x faster than #DFT and general. Unfortunately, this comes at the cost of limited accuracy, but this is a choice. Any method can have only 2 of these 3: Accuracy (few kcal/mol), speed, and/or generality (applicable across chemical space) (1)