How to get trainset for CE?

[lhycms]

Hi,
Could you know how to generate a initial trainset to fit CE?
Maybe we can use MC+DFT, or just use SQS+DFT?

Any help is appreciated!

[lbluque]

Hi @lhycms,

There are many ways for generating an initial training set for CE. Some of the simplest involve exhaustive enumeration of symmetrically distinct configurations, random structure generation, or simulated annealing with a simple pair potential. As you mention you can also generate SQS if you are planning to study high entropy or disordered systems.

I recommend that you look into the literature since there are plenty of methods used in different studies.