Hi Shirel, welcome!
And you hope that the output of such a software would make any sense?
To the very least, it would need an extremely accurate description of what a given surface comprises. Just a few molecular layers change completely these properties, and these adsorbed molecules are usually unknown, even in microelectronics with extreme cleanliness and control.
When cleaning silicon (during the paleomonolithic era), a simple visual test was hydrophobicity. Describing the surface as "silicon" wouldn't have sufficed, since it was still "silicon" after cleaning, but had become hydrophobic.
Except in the best technological vacuum, a surface gets contaminated within microseconds, and by unknown compounds. Are you limiting the predictions to perfect vacuum only?