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isayev / ASE_ANI

ANI-1 neural net potential with python interface (ASE)
MIT License
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wB97 single vs double precision? #16

Closed proteneer closed 6 years ago

proteneer commented 6 years ago

What is the floating precision used to produce the wB97 DFT energies for the ANI-1 dataset?

zubatyuk commented 6 years ago

Its double presicion, 64 bit.