Improving the CV score & predicting new structures

Alloy Theoretic Automated Toolkit (ATAT)
1

Hi Axel,

I’m posting these two questions separately as they are more general:

  1. Does the command touch ready generate structures that are meant to improve the cv score or just random ones? That is to say, if the code calculates a very high cv score, will touch ready generate structures that will contribute in a reduced cv?

  2. How can I obtain the str.out file of the predicted structures from a CE calculation. I presume that if the code predicts a ground state structure it will write the geometry in the gs_str.out (right?), but how about other (low energy, but not gs) structures that we could use to train the CE?

All the best,
Maria

2
  1. This is explained in https://arxiv.org/abs/cond-mat/0201511 Section 3.2
  2. if there are predicted GS, then "touch ready" will output one of them some newly created directory nn/str.out
    The reason I don’t output all of them is just that, often, just running one is enough to get rid of a lot of predicted ground states. But you can repeat touch ready as often as you want. Those will be marked by "gb" = (Ground state, Busy working on it), in the predstr.out file.