It's unclear whether atomic-level data would be useful in these sorts of calculations - the input data isn't known to sufficient precision. For more, check out the last two paragraphs from the Feynman Lectures Vol III Chapter 2:

http://www.feynmanlectures.caltech.edu/III_02.html

A similar sort of mechanism led to the discover of chaotic behavior in weather models - checkpointing results at a precision slightly lower than the machine's internal precision caused simulations that were resumed from the checkpoint to deviate rapidly.