Rhys Goodall

So my intention at some point is to try formalise the experiments on MP + WBM we do in this paper into a fair benchmark https://arxiv.org/abs/2106.11132. The key differentiating feature...

The MP train WBM test setup is in effect a time-split which is a robust validation setup. I agree about the fact that not having unstable structures harms the performance...

I explored this idea a bit in last chapter of my thesis in relation to `wren`. I'll share it once it gets approved which should be this month.

@janosh and I have been looking carefully at the `log_kvrh` and `log_gvrh` datasets and there are a few edge cases/things we found. There are some materials in both of these...

We made an mistake here - the data is the log modulus so a log modulus of zero corresponds to a modulus of 1 GPa which isn't unphysical (or at...

@rbharath a reference tensorflow implementation of ferminet is now available open source from deepmind. @jhrmnn do you have plans to transpose it into pytorch for `deepqmc`? I would be happy...

@jhrmnn I will have a look at how brainless the transposition might be, if it's one-to-one I may have a go.

We've decided to try validate our proposed workflow on a subset of restricted chemistries not including the elements above and then decide based on those results how to move forward....

Worth closing due to #444, #445, and #456?

1. In the CHGNet CSV file both numerical columns `"chgnet_energy"` and `"e_form_per_atom_chgnet"` come from predictions of the model. The first is the total energy of the structure as predicted by...