I'm trying to write some software that I can use to determine, roughly, what the physical properties of a pure substance are. I know I could just use a database of the known properties of each element, but that doesn't do much for me when I go to create molecules and combine substances. A database that lists how each element will react to another is likely impossible, so I got to thinking... there has to be a mathematical way of determining these properties!
For example, I understand that there are trends on the periodic table that show that the stronger the force between the molecules is, the higher the melting point will be. I also understand that we can calculate how strong that force is based on what we know about the atom. So why can't I find any information relating the two in some mathematical way? The same goes for color, hardness, malleability, etc. Do we really only know these values through testing? We know the values but we don't know why they are what they are?
I know this is deeply complex topic and may not even be computational possible. In those cases, I'm trying to do as much as I can to approximate.