Shyue Ping Ong

I think there are many questions that are important for ML in materials science. But for me, the most practical question now is how can it be used for actually...

@ardunn Just to clarify I am not denying matbench is useful. I am merely stating my own ambivalence towards chasing performance metrics. In the end, current models are "good enough"...

As far as I know, atomate already does simple energy workflows. Surely those can be strung together without having to write code to create convergence tests?

@utf @mkhorton I think the fundamental problem here is that we do not know what is a metal (except for the well-known ones) until we have run a calculation. Does...

Also, one idea is to basically use a ML classifier for gap vs non-gap prior to setting ISMEAR.... There are a number of such classifiers which are > 90% accurate...

@utf I have been asking MP to change the simulation scheme for some time. In my view, the protocol should be: i. Relax with low(er) kpoints. The typical recp density...

@mkhorton Well, the "low" kpoint in step 1 is optional I guess. I would say the default in pmg is already very low (being written in 2011/2012) and seems to...

@shyamd For low-throughput, it is clearly the responsibility of researcher. For HT, we need a classification strategy. There is a priori and a posteriori classification. For a priori, you can...

@utf There are only a few differences. Basically k-point density, ISMEAR and SIGMA. Certainly, there is nothing preventing us from implementing this entirely using `user_incar_settings` and `user_kpoints_settings`, but it would...

https://github.com/materialsproject/pymatgen/commit/1da439a5695de7cca930649159fb25e4135b2b96